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CAS 13100-69-1 (2E,4E,6E,8E)-3,7-Dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept- 1-yl)-2,4,6,8-nonatetraenoic acid molecular structure lightbox
CAS RN: 13100-69-1

(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept- 1-yl)-2,4,6,8-nonatetraenoic acid

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  • Product code: starshine_CAS13100-69-1
  • Purity/Analytical Methods: >99.0%
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13100-69-1 / (2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoic acid

Standard CAS: 13100-69-1 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
13100-69-1
Multi CAS
No
Molecular Formula
C20H28O3
Molecular Weight
316.400000
Exact Mass
316.203845
SMILES
C/C(=C\C=C\C(=C\C(=O)O)\C)/C=C/C12C(CCCC1(O2)C)(C)C
InChI
InChI=1S/C20H28O3/c1-15(8-6-9-16(2)14-17(21)22)10-13-20-18(3,4)11-7-12-19(20,5)23-20/h6,8-10,13-14H,7,11-12H2,1-5H3,(H,21,22)/b9-6+,13-10+,15-8+,16-14+
InChIKey
KEEHJLBAOLGBJZ-WEDZBJJJSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.55
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
93.28
TPSA
49.83

LogP / Solubility

WLOGP
4.81
MLOGP
4.25
XLogP3
5
Consensus LogP
4.69
Log S (ESOL)
-4.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.31
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)
-1.23

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
3.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H360D (100%): May damage the unborn child [Danger Reproductive toxicity]
Precautionary Statement Codes
P203, P264, P270, P280, P301+P317, P318, P330, P405, and P501

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