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CAS 22391-34-0 (1aR)-1,1a,6,7,7a,7bβ-Hexahydro-1,1,7β,7aβ-tetramethyl-5H-cyclopropa[a]naphthalen-5-one molecular structure lightbox
CAS RN: 22391-34-0

(1aR)-1,1a,6,7,7a,7bβ-Hexahydro-1,1,7β,7aβ-tetramethyl-5H-cyclopropa[a]naphthalen-5-one

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250723 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS22391-34-0
  • Purity/Analytical Methods: >99.0%
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22391-34-0 / (1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-1a,6,7,7b-tetrahydrocyclopropa[a]naphthalen-5-one

Standard CAS: 22391-34-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22391-34-0
Multi CAS
No
Molecular Formula
C15H20O
Molecular Weight
216.320000
Exact Mass
216.151415
SMILES
C[C@@H]1CC(=O)C=C2[C@]1([C@H]3[C@H](C3(C)C)C=C2)C
InChI
InChI=1S/C15H20O/c1-9-7-11(16)8-10-5-6-12-13(14(12,2)3)15(9,10)4/h5-6,8-9,12-13H,7H2,1-4H3/t9-,12-,13+,15+/m1/s1
InChIKey
FAGPISMIHLVLSK-JWFUOXDNSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.67
H-bond acceptors
1
Molar refractivity
64.88
TPSA
17.07

LogP / Solubility

WLOGP
3.37
MLOGP
2.97
XLogP3
3.1
Consensus LogP
3.15
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
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)
-1.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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