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CAS 154102-21-3 (R)-1-Phenyl-1,2-ethanediyl Bis[4-(trans-4-pentylcyclohexyl)benzoate] molecular structure lightbox
CAS RN: 154102-21-3

(R)-1-Phenyl-1,2-ethanediyl Bis[4-(trans-4-pentylcyclohexyl)benzoate]

Product Availability

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6 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250217 100mg In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260426 10g Out of stock Inquiry
Batchno.20250627 1g In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260211 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20251124 5g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251110 200mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: ICTP2150
  • Purity/Analytical Methods: >98.0%(HPLC)
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154102-21-3 / [(2R)-2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate

Standard CAS: 154102-21-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
154102-21-3
Multi CAS
No
Molecular Formula
C44H58O4
Molecular Weight
650.900000
Exact Mass
650.433510
SMILES
CCCCCC1CCC(CC1)C2=CC=C(C=C2)C(=O)OC[C@@H](C3=CC=CC=C3)OC(=O)C4=CC=C(C=C4)C5CCC(CC5)CCCCC
InChI
InChI=1S/C44H58O4/c1-3-5-8-12-33-16-20-35(21-17-33)37-24-28-40(29-25-37)43(45)47-32-42(39-14-10-7-11-15-39)48-44(46)41-30-26-38(27-31-41)36-22-18-34(19-23-36)13-9-6-4-2/h7,10-11,14-15,24-31,33-36,42H,3-6,8-9,12-13,16-23,32H2,1-2H3/t33?,34?,35?,36?,42-/m0/s1
InChIKey
KTIVHFRVDVVCHK-BAFIUCHISA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
18
Fraction Csp3
0.55
Rotatable bonds
16
H-bond acceptors
4
Molar refractivity
195.45
TPSA
52.6

LogP / Solubility

WLOGP
12.15
MLOGP
10.75
XLogP3
14.8
Consensus LogP
12.57
Log S (ESOL)
-10.75
Class (ESOL)
Insoluble
Log S (Ali)
-13.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.9
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)
1.94

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

Safety & Transport

GHS Hazard Statements
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501

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