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CAS 54713-44-9 [1,1′-Biphenyl]-4-carboxylic acid, 4-[4-(3-chlorophenoxy)-3-hydroxy-1-butenyl]hexahydro-2-oxo-2H-cyclop enta[b]furan-5-yl ester, [3aR-[3aa,4a(1E,3R*),5b,6aa]] molecular structure lightbox
CAS RN: 54713-44-9

[1,1′-Biphenyl]-4-carboxylic acid, 4-[4-(3-chlorophenoxy)-3-hydroxy-1-butenyl]hexahydro-2-oxo-2H-cyclop enta[b]furan-5-yl ester, [3aR-[3aa,4a(1E,3R*),5b,6aa]]

  • Product code: SSC-162549
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.05g, 0.1g, 0.25g, 1g
  • Available purity: ≥97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 54713-44-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g ≥97% 2 In Stock Shanghai Inquiry
0.1g ≥97% 2 In Stock Shanghai Inquiry
0.25g ≥97% 2 In Stock Hong Kong Inquiry
1g ≥97% 2 In Stock Shanghai Inquiry

54713-44-9 / [4-[(E)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

Standard CAS: 54713-44-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54713-44-9
Multi CAS
Yes
Molecular Formula
C30H27CLO6
Molecular Weight
519.000000
Exact Mass
518.149616
InChI
InChI=1S/C30H27ClO6/c31-22-7-4-8-24(15-22)35-18-23(32)13-14-25-26-16-29(33)36-28(26)17-27(25)37-30(34)21-11-9-20(10-12-21)19-5-2-1-3-6-19/h1-15,23,25-28,32H,16-18H2/b14-13+/t23-,25-,26-,27-,28+/m1/s1
InChIKey
DNWCHCXQZFJKPS-QYNIEUIISA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
18
Fraction Csp3
0.27
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
1
Molar refractivity
139.27
TPSA
82.06

LogP / Solubility

WLOGP
5.48
MLOGP
4.86
XLogP3
5.7
Consensus LogP
5.35
Log S (ESOL)
-6.34
Class (ESOL)
Insoluble
Log S (Ali)
-7.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.54
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.99

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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