![CAS 120681-81-4 2-Hepten-4-one,6-[(1R,4S,5S)-4,5-dihydroxy-4-methyl-2-cyclohexen-1-yl]-2-methyl-, (6S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/120681-81-4.gif)
CAS RN: 120681-81-4
2-Hepten-4-one,6-[(1R,4S,5S)-4,5-dihydroxy-4-methyl-2-cyclohexen-1-yl]-2-methyl-, (6S)-
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260509 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS120681-81-4
- Purity/Analytical Methods: >99.0%
120681-81-4 / (6S)-6-[(1R,4S,5S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one
SCHEMBL21786526 | CHEBI:167989 | CFA21486
Basic Information
CAS
120681-81-4
Multi CAS
Yes
Molecular Formula
C15H24O3
Molecular Weight
252.350000
Exact Mass
252.172545
SMILES
C[C@@H](CC(=O)C=C(C)C)[C@H]1C[C@@H]([C@@](C=C1)(C)O)O
InChI
InChI=1S/C15H24O3/c1-10(2)7-13(16)8-11(3)12-5-6-15(4,18)14(17)9-12/h5-7,11-12,14,17-18H,8-9H2,1-4H3/t11-,12+,14-,15-/m0/s1
InChIKey
QJOWFYQIUZMPRY-NEBZKDRISA-N
Synonyms
SCHEMBL21786526
CHEBI:167989
CFA21486
6-(4,5-DIHYDROXY-4-METHYLCYCLOHEX-2-EN-1-YL)-2-METHYLHEPT-2-EN-4-ONE
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
72.1
TPSA
57.53
LogP / Solubility
WLOGP
2.24
MLOGP
1.97
XLogP3
1.9
Consensus LogP
2.04
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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)
-2.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
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