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CAS 1136245-81-2 6beta-(Hexa-2,4-dienoyloxy)-9alpha,12-dihydroxydrimenol molecular structure lightbox
CAS RN: 1136245-81-2

6beta-(Hexa-2,4-dienoyloxy)-9alpha,12-dihydroxydrimenol

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Batchno.20250629 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1136245-81-2
  • Purity/Analytical Methods: >99.0%
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1136245-81-2 / [(1R,4S,4aS,8aS)-4-hydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] (2E,4E)-hexa-2,4-dienoate

6beta-(Hexa-2,4-dienoyloxy)-9alpha,12-dihydroxydrimenol | [(1R,4S,4aS,8aS)-4-hydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] (2E,4E)-hexa-2,4-dienoate | orb1681354

Standard CAS: 1136245-81-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1136245-81-2
Multi CAS
Yes
Molecular Formula
C21H32O5
Molecular Weight
364.500000
Exact Mass
364.224974
SMILES
C/C=C/C=C/C(=O)O[C@@H]1C=C([C@@]([C@@]2([C@@H]1C(CCC2)(C)C)C)(CO)O)CO
InChI
InChI=1S/C21H32O5/c1-5-6-7-9-17(24)26-16-12-15(13-22)21(25,14-23)20(4)11-8-10-19(2,3)18(16)20/h5-7,9,12,16,18,22-23,25H,8,10-11,13-14H2,1-4H3/b6-5+,9-7+/t16-,18+,20+,21-/m1/s1
InChIKey
FABFALSQMFMAOA-YWDBKMQWSA-N
Synonyms
6beta-(Hexa-2,4-dienoyloxy)-9alpha,12-dihydroxydrimenol [(1R,4S,4aS,8aS)-4-hydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] (2E,4E)-hexa-2,4-dienoate orb1681354 ACon1_001818 AKOS040762605

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.67
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
100.27
TPSA
86.99

LogP / Solubility

WLOGP
2.52
MLOGP
2.24
XLogP3
2.9
Consensus LogP
2.55
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
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
Yes
Log Kp (skin permeation)
-3.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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