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CAS 147700-62-7 1,3-Dioxolo[4,5-e][1,3,2]dioxaphosphepin, tetrahydro-2,2-dimethyl-4,4,6,8,8-pentaphenyl-, (3aR,8aR)- molecular structure lightbox
CAS RN: 147700-62-7

1,3-Dioxolo[4,5-e][1,3,2]dioxaphosphepin, tetrahydro-2,2-dimethyl-4,4,6,8,8-pentaphenyl-, (3aR,8aR)-

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7 package records6 with current stock2 grade groups
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Batchno.20260209 100mg In stock Inquiry
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  • Product code: starshine_CAS147700-62-7
  • Purity/Analytical Methods: >99.0%
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147700-62-7 / (3aR,8aR)-2,2-dimethyl-4,4,6,8,8-pentakis-phenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine

Standard CAS: 147700-62-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
147700-62-7
Multi CAS
No
Molecular Formula
C37H33O4P
Molecular Weight
572.600000
Exact Mass
572.211647
SMILES
CC1(O[C@@H]2[C@@H](O1)C(OP(OC2(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)C
InChI
InChI=1S/C37H33O4P/c1-35(2)38-33-34(39-35)37(30-22-12-5-13-23-30,31-24-14-6-15-25-31)41-42(32-26-16-7-17-27-32)40-36(33,28-18-8-3-9-19-28)29-20-10-4-11-21-29/h3-27,33-34H,1-2H3/t33-,34-/m1/s1
InChIKey
FBCWBUCCKKBBNU-KKLWWLSJSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
30
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
166.32
TPSA
36.92

LogP / Solubility

WLOGP
8.08
MLOGP
7.15
XLogP3
7.7
Consensus LogP
7.64
Log S (ESOL)
-8.68
Class (ESOL)
Insoluble
Log S (Ali)
-10.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.69
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)
-0.48

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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