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CAS 102130-90-5 (1S)-7-Isopropylidene-1,2,3,3aα,4,5,6,7,8,8aβ-decahydro-1β-hydroxy-1-methyl-4-methyleneazulen-6-one molecular structure lightbox
CAS RN: 102130-90-5

(1S)-7-Isopropylidene-1,2,3,3aα,4,5,6,7,8,8aβ-decahydro-1β-hydroxy-1-methyl-4-methyleneazulen-6-one

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  • Product code: starshine_CAS102130-90-5
  • Purity/Analytical Methods: >99.0%
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102130-90-5 / 3-hydroxy-3-methyl-8-methylidene-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one

Isoprocurcumenol | 3-hydroxy-3-methyl-8-methylidene-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one | (1alpha,4beta,5beta)-4-Hydroxy-7(11),10(14)-guaiadien-8-one

Standard CAS: 102130-90-5 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
102130-90-5
Multi CAS
Yes
Molecular Formula
C15H22O2
Molecular Weight
234.330000
Exact Mass
234.161980
SMILES
CC(=C1CC2C(CCC2(C)O)C(=C)CC1=O)C
InChI
InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h11,13,17H,3,5-8H2,1-2,4H3
InChIKey
ITIGZFMSPAFZAE-UHFFFAOYSA-N
Synonyms
Isoprocurcumenol 3-hydroxy-3-methyl-8-methylidene-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one (1alpha,4beta,5beta)-4-Hydroxy-7(11),10(14)-guaiadien-8-one (1S)-7-Isopropylidene-1,2,3,3aalpha,4,5,6,7,8,8abeta-decahydro-1beta-hydroxy-1-methyl-4-methyleneazulen-6-one CHEBI:168564

Physical Properties

Melting Point
96 - 98 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.67
H-bond acceptors
2
H-bond donors
1
Molar refractivity
68.59
TPSA
37.3

LogP / Solubility

WLOGP
3.02
MLOGP
2.66
XLogP3
2.3
Consensus LogP
2.66
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
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)
-2.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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