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CAS 1169835-86-2 (3aS,8aS)-(+)-4,4,8,8-Tetrakis(3,5-diMethylphenyl)tetrahydro-2,2-diMethyl-6-phenyl-1,3-dioxolo[4,5-e]dioxaphosphepin molecular structure lightbox
CAS RN: 1169835-86-2

(3aS,8aS)-(+)-4,4,8,8-Tetrakis(3,5-diMethylphenyl)tetrahydro-2,2-diMethyl-6-phenyl-1,3-dioxolo[4,5-e]dioxaphosphepin

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250929 100mg In stock Shanghai Inquiry
Batchno.20251112 1g In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260507 250mg In stock Shenzhen, Tianjin, Wuhan Inquiry
Batchno.20250213 5g Out of stock Inquiry
  • Product code: SSC-016803
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: >98%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1169835-86-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >98% 0 Out of Stock Hong Kong Inquiry

1169835-86-2 / (3aS,8aS)-4,4,8,8-tetrakis(3,5-dimethylphenyl)-2,2-dimethyl-6-phenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine

(3aR,8aR)-4,4,8,8-Tetrakis(3,5-dimethylphenyl)tetrahydro-2,2-dimethyl-6-phenyl-1,3-dioxolo[4,5-e][1,32]dioxaphosphepin | 4,4,8,8-tetrakis(3,5-dimethylphenyl)-2,2-dimethyl-6-phenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine

Standard CAS: 1169835-86-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1169835-86-2
Multi CAS
Yes
Molecular Formula
C45H49O4P
Molecular Weight
684.800000
Exact Mass
684.336847
SMILES
CC1=CC(=CC(=C1)C2([C@@H]3[C@@H](C(OP(O2)C4=CC=CC=C4)(C5=CC(=CC(=C5)C)C)C6=CC(=CC(=C6)C)C)OC(O3)(C)C)C7=CC(=CC(=C7)C)C)C
InChI
InChI=1S/C45H49O4P/c1-28-16-29(2)21-36(20-28)44(37-22-30(3)17-31(4)23-37)41-42(47-43(9,10)46-41)45(38-24-32(5)18-33(6)25-38,39-26-34(7)19-35(8)27-39)49-50(48-44)40-14-12-11-13-15-40/h11-27,41-42H,1-10H3/t41-,42-/m0/s1
InChIKey
DDFDBVZPMGPWLR-COCZKOEFSA-N
Synonyms
(3aR,8aR)-4,4,8,8-Tetrakis(3,5-dimethylphenyl)tetrahydro-2,2-dimethyl-6-phenyl-1,3-dioxolo[4,5-e][1,32]dioxaphosphepin 4,4,8,8-tetrakis(3,5-dimethylphenyl)-2,2-dimethyl-6-phenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine

Computed Properties

Structural Parameters

Heavy atom count
50
Aromatic heavy atom count
30
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
204.21
TPSA
36.92

LogP / Solubility

WLOGP
10.55
MLOGP
9.34
XLogP3
10.6
Consensus LogP
10.16
Log S (ESOL)
-10.84
Class (ESOL)
Insoluble
Log S (Ali)
-12.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.46
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.59

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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