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CAS 79171-99-6 (3aR,4R,5R,6aS)-2-Oxo-4-((E)-3-oxo-4-phenoxybut-1-en-1-yl)hexahydro-2H-cyclopenta[b]furan-5-yl [1,1′-biphenyl]-4-carboxylate molecular structure lightbox
CAS RN: 79171-99-6

(3aR,4R,5R,6aS)-2-Oxo-4-((E)-3-oxo-4-phenoxybut-1-en-1-yl)hexahydro-2H-cyclopenta[b]furan-5-yl [1,1′-biphenyl]-4-carboxylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251201 1g / 5g Out of stock 30 business days Inquiry
  • Product code: LINR906364
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79171-99-6 / [(3aR,4R,5R,6aS)-2-oxo-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

Standard CAS: 79171-99-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
79171-99-6
Multi CAS
Yes
Molecular Formula
C30H26O6
Molecular Weight
482.500000
Exact Mass
482.172939
InChI
InChI=1S/C30H26O6/c31-23(19-34-24-9-5-2-6-10-24)15-16-25-26-17-29(32)35-28(26)18-27(25)36-30(33)22-13-11-21(12-14-22)20-7-3-1-4-8-20/h1-16,25-28H,17-19H2/b16-15+/t25-,26-,27-,28+/m1/s1
InChIKey
QIUIWNPDEYSFOY-GWCFIWEJSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.23
Rotatable bonds
8
H-bond acceptors
6
Molar refractivity
133.26
TPSA
78.9

LogP / Solubility

WLOGP
5.03
MLOGP
4.46
XLogP3
5.4
Consensus LogP
4.96
Log S (ESOL)
-5.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.94
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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