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CAS 23599-47-5 (5aS)-6,6,9aβ-Trimethyl-5,5aα,6,7,8,9,9a,9bα-octahydronaphtho[1,2-c]furan-3(1H)-one molecular structure lightbox
CAS RN: 23599-47-5

(5aS)-6,6,9aβ-Trimethyl-5,5aα,6,7,8,9,9a,9bα-octahydronaphtho[1,2-c]furan-3(1H)-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250911 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS23599-47-5
  • Purity/Analytical Methods: >99.0%
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23599-47-5 / 6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one

Standard CAS: 23599-47-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23599-47-5
Multi CAS
No
Molecular Formula
C15H22O2
Molecular Weight
234.330000
Exact Mass
234.161980
SMILES
CC1(CCCC2(C1CC=C3C2COC3=O)C)C
InChI
InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h5,11-12H,4,6-9H2,1-3H3/t11-,12-,15+/m0/s1
InChIKey
UMUMRNRVJNFLPT-SLEUVZQESA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.8
H-bond acceptors
2
Molar refractivity
66.38
TPSA
26.3

LogP / Solubility

WLOGP
3.32
MLOGP
2.93
XLogP3
4
Consensus LogP
3.42
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.79

Drug-likeness / Medicinal Chemistry

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

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