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CAS 1782-65-6 (4aR)-5β-[2-(3-Furyl)ethyl]-3,4,4aβ,5,6,7,8,8a-octahydro-5,6α,8aα-trimethyl-1-naphthalenecarboxylic acid molecular structure lightbox
CAS RN: 1782-65-6

(4aR)-5β-[2-(3-Furyl)ethyl]-3,4,4aβ,5,6,7,8,8a-octahydro-5,6α,8aα-trimethyl-1-naphthalenecarboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251129 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1782-65-6
  • Purity/Analytical Methods: >99.0%
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1782-65-6 / (4aR,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

Standard CAS: 1782-65-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1782-65-6
Multi CAS
No
Molecular Formula
C20H28O3
Molecular Weight
316.400000
Exact Mass
316.203845
SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@]1(C)CCC3=COC=C3)CCC=C2C(=O)O)C
InChI
InChI=1S/C20H28O3/c1-14-7-10-20(3)16(18(21)22)5-4-6-17(20)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22)/t14-,17-,19-,20+/m1/s1
InChIKey
HHWOKJDCJVESIF-JRJVTICQSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
5
Fraction Csp3
0.65
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
90.08
TPSA
50.44

LogP / Solubility

WLOGP
5.08
MLOGP
4.48
XLogP3
5.6
Consensus LogP
5.05
Log S (ESOL)
-4.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.41
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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