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CAS 133676-09-2 (R)-2-Octyl 4-[4-(Hexyloxy)benzoyloxy]benzoate molecular structure lightbox
CAS RN: 133676-09-2

(R)-2-Octyl 4-[4-(Hexyloxy)benzoyloxy]benzoate

Product Availability

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2 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260527 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai, Shandong Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250807 1g In stock Shanghai Inquiry
  • Product code: SSC-040577
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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: 5g
  • Available purity: ＞95%
  • 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 133676-09-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞95% 0 Out of Stock Shanghai Inquiry

133676-09-2 / [4-[(2R)-octan-2-yl]oxycarbonylphenyl] 4-hexoxybenzoate

Standard CAS: 133676-09-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133676-09-2
Multi CAS
No
Molecular Formula
C28H38O5
Molecular Weight
454.600000
Exact Mass
454.271924
SMILES
CCCCCC[C@@H](C)OC(=O)C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)OCCCCCC
InChI
InChI=1S/C28H38O5/c1-4-6-8-10-12-22(3)32-27(29)23-15-19-26(20-16-23)33-28(30)24-13-17-25(18-14-24)31-21-11-9-7-5-2/h13-20,22H,4-12,21H2,1-3H3/t22-/m1/s1
InChIKey
PLGPDUBTEHIWRH-JOCHJYFZSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
15
H-bond acceptors
5
Molar refractivity
131.12
TPSA
61.83

LogP / Solubility

WLOGP
7.38
MLOGP
6.53
XLogP3
8.8
Consensus LogP
7.57
Log S (ESOL)
-6.59
Class (ESOL)
Insoluble
Log S (Ali)
-8.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.54
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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