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CAS 1217538-35-6 (2R)-7-Hydroxy-3′-methylspiro[chromene-2,1′-cyclohexan]-4(3H)-one molecular structure lightbox
CAS RN: 1217538-35-6

(2R)-7-Hydroxy-3′-methylspiro[chromene-2,1′-cyclohexan]-4(3H)-one

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260605 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1217538-35-6
  • Purity/Analytical Methods: >99.0%
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1217538-35-6 / (2R)-7-hydroxy-3'-methylspiro[3H-chromene-2,1'-cyclohexane]-4-one

Standard CAS: 1217538-35-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217538-35-6
Multi CAS
No
Molecular Formula
C15H18O3
Molecular Weight
246.300000
Exact Mass
246.125594
SMILES
CC1CCC[C@@]2(C1)CC(=O)C3=C(O2)C=C(C=C3)O
InChI
InChI=1S/C15H18O3/c1-10-3-2-6-15(8-10)9-13(17)12-5-4-11(16)7-14(12)18-15/h4-5,7,10,16H,2-3,6,8-9H2,1H3/t10?,15-/m1/s1
InChIKey
DSODKSULHXYBLA-GENIYJEYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.53
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.05
TPSA
46.53

LogP / Solubility

WLOGP
3.31
MLOGP
2.92
XLogP3
3.1
Consensus LogP
3.11
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
Class (SILICOS-IT)
Slightly 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)
-1.87

Drug-likeness / Medicinal Chemistry

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

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