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CAS 1177835-40-3 4′-tert-Butyl-7-hydroxyspiro[chromene-2,1′-cyclohexan]-4(3H)-one molecular structure lightbox
CAS RN: 1177835-40-3

4′-tert-Butyl-7-hydroxyspiro[chromene-2,1′-cyclohexan]-4(3H)-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250807 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1177835-40-3
  • Purity/Analytical Methods: >99.0%
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1177835-40-3 / 4'-tert-butyl-7-hydroxyspiro[3H-chromene-2,1'-cyclohexane]-4-one

4'-tert-butyl-7-hydroxyspiro[chromene-2,1'-cyclohexan]-4(3H)-one | MFCD10007612 | MFCD10040040

Standard CAS: 1177835-40-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1177835-40-3
Multi CAS
No
Molecular Formula
C18H24O3
Molecular Weight
288.400000
Exact Mass
288.172545
SMILES
CC(C)(C)C1CCC2(CC1)CC(=O)C3=C(O2)C=C(C=C3)O
InChI
InChI=1S/C18H24O3/c1-17(2,3)12-6-8-18(9-7-12)11-15(20)14-5-4-13(19)10-16(14)21-18/h4-5,10,12,19H,6-9,11H2,1-3H3
InChIKey
PGBWLTVDGGWTEE-UHFFFAOYSA-N
Synonyms
4'-tert-butyl-7-hydroxyspiro[chromene-2,1'-cyclohexan]-4(3H)-one MFCD10007612 MFCD10040040 4'-(Tert-butyl)-7-hydroxyspiro[chromane-2,1'-cyclohexan]-4-one 4'-tert-butyl-7-hydroxy-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexan]-4-one

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
81.83
TPSA
46.53

LogP / Solubility

WLOGP
4.33
MLOGP
3.82
XLogP3
4.1
Consensus LogP
4.08
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.13
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)
-1.4

Drug-likeness / Medicinal Chemistry

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

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