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CAS 107647-14-3 3-Buten-2-one,4-[(1R,2S,3S,4R,4aS,8aS)-decahydro-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-1-naphthalenyl]-,(3E)- molecular structure lightbox
CAS RN: 107647-14-3

3-Buten-2-one,4-[(1R,2S,3S,4R,4aS,8aS)-decahydro-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-1-naphthalenyl]-,(3E)-

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  • Product code: starshine_CAS107647-14-3
  • Purity/Analytical Methods: >99.0%
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107647-14-3 / (E)-4-[(1R,2S,3S,4R,4aS,8aS)-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one

DTXSID701109561 | (3E)-4-((1R,2S,3S,4R,4aS,8aS)-Decahydro-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-1-naphthalenyl)-3-buten-2-one | (3E)-4-[(1R,2S,3S,4R,4aS,8aS)-Decahydro-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-1-naphthalenyl]-3-buten-2-one

Standard CAS: 107647-14-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
107647-14-3
Multi CAS
Yes
Molecular Formula
C18H30O4
Molecular Weight
310.400000
Exact Mass
310.214409
SMILES
CC(=O)/C=C/[C@@H]1[C@]2(CCCC([C@@H]2[C@H]([C@@H]([C@@]1(C)O)O)O)(C)C)C
InChI
InChI=1S/C18H30O4/c1-11(19)7-8-12-17(4)10-6-9-16(2,3)14(17)13(20)15(21)18(12,5)22/h7-8,12-15,20-22H,6,9-10H2,1-5H3/b8-7+/t12-,13-,14+,15+,17-,18+/m1/s1
InChIKey
GUVJPXABQYFWPD-JOSLJWRDSA-N
Synonyms
DTXSID701109561 (3E)-4-((1R,2S,3S,4R,4aS,8aS)-Decahydro-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-1-naphthalenyl)-3-buten-2-one (3E)-4-[(1R,2S,3S,4R,4aS,8aS)-Decahydro-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-1-naphthalenyl]-3-buten-2-one RefChem:1050213 DTXCID801541196

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
3
Molar refractivity
85.18
TPSA
77.76

LogP / Solubility

WLOGP
2.07
MLOGP
1.83
XLogP3
2.1
Consensus LogP
2
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
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
Yes
Synthetic Accessibility
5.5

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