CAS RN: 1206615-69-1
(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
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- Product code: starshine_CAS1206615-69-1
- Purity/Analytical Methods: >99.0%
1206615-69-1 / [(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Geranyl ferulate | [(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | (E)-3,7-Dimethylocta-2,6-dien-1-yl (E)-3-(4-hydroxy-3-methoxyphenyl)acrylate
Basic Information
CAS
1206615-69-1
Multi CAS
Yes
Molecular Formula
C20H26O4
Molecular Weight
330.400000
Exact Mass
330.183109
SMILES
CC(=CCC/C(=C/COC(=O)/C=C/C1=CC(=C(C=C1)O)OC)/C)C
InChI
InChI=1S/C20H26O4/c1-15(2)6-5-7-16(3)12-13-24-20(22)11-9-17-8-10-18(21)19(14-17)23-4/h6,8-12,14,21H,5,7,13H2,1-4H3/b11-9+,16-12+
InChIKey
KSRDJVKWHDQVBQ-TWGDSDBMSA-N
Synonyms
Geranyl ferulate
[(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
(E)-3,7-Dimethylocta-2,6-dien-1-yl (E)-3-(4-hydroxy-3-methoxyphenyl)acrylate
(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
orb1682502
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.35
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
1
Molar refractivity
97.07
TPSA
55.76
LogP / Solubility
WLOGP
4.65
MLOGP
4.11
XLogP3
5.2
Consensus LogP
4.65
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.63
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.43
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
2.5
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