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CAS 21698-44-2 (2S)-3α-Vinyl-3-methyl-2β-(1-methylvinyl)-6β-isopropylcyclohexanone molecular structure lightbox
CAS RN: 21698-44-2

(2S)-3α-Vinyl-3-methyl-2β-(1-methylvinyl)-6β-isopropylcyclohexanone

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260627 1mg Out of stock Inquiry
Batchno.20251027 5mg Out of stock Inquiry
  • Product code: starshine_CAS21698-44-2
  • Purity/Analytical Methods: >99.0%
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21698-44-2 / (2S,3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-one

Standard CAS: 21698-44-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21698-44-2
Multi CAS
No
Molecular Formula
C15H24O
Molecular Weight
220.350000
Exact Mass
220.182715
SMILES
CC(C)[C@@H]1CC[C@@]([C@@H](C1=O)C(=C)C)(C)C=C
InChI
InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12-13H,1,4,8-9H2,2-3,5-6H3/t12-,13+,15+/m0/s1
InChIKey
GWHRSRIPLDHJHR-GZBFAFLISA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
69.18
TPSA
17.07

LogP / Solubility

WLOGP
4.01
MLOGP
3.53
XLogP3
4.9
Consensus LogP
4.15
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.78
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.22

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
3

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