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CAS 106004-11-9 diMethyl bicyclooctane-1,5-dicarboxylate, diMethyl bicyclo[3.2.1]octane-1,5-dicarboxylate molecular structure lightbox
CAS RN: 106004-11-9

diMethyl bicyclooctane-1,5-dicarboxylate, diMethyl bicyclo[3.2.1]octane-1,5-dicarboxylate

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  • Product code: starshine_CAS106004-11-9
  • Purity/Analytical Methods: >99.0%
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106004-11-9 / dimethyl bicyclo[3.2.1]octane-1,5-dicarboxylate

Dimethyl bicyclo[3.2.1]octane-1,5-dicarboxylate | diMethyl bicyclooctane-1,5-dicarboxylate, diMethyl bicyclo[3.2.1]octane-1,5-dicarboxylate | 1,5-DIMETHYL BICYCLO[3.2.1]OCTANE-1,5-DICARBOXYLATE

Standard CAS: 106004-11-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
106004-11-9
Multi CAS
No
Molecular Formula
C12H18O4
Molecular Weight
226.270000
Exact Mass
226.120509
SMILES
COC(=O)C12CCCC(C1)(CC2)C(=O)OC
InChI
InChI=1S/C12H18O4/c1-15-9(13)11-4-3-5-12(8-11,7-6-11)10(14)16-2/h3-8H2,1-2H3
InChIKey
KVNMVWDAQWIXDK-UHFFFAOYSA-N
Synonyms
Dimethyl bicyclo[3.2.1]octane-1,5-dicarboxylate diMethyl bicyclooctane-1,5-dicarboxylate, diMethyl bicyclo[3.2.1]octane-1,5-dicarboxylate 1,5-DIMETHYL BICYCLO[3.2.1]OCTANE-1,5-DICARBOXYLATE Dimethylbicyclo[3.2.1]octane-1,5-dicarboxylate SCHEMBL9959207

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
56.6
TPSA
52.6

LogP / Solubility

WLOGP
1.67
MLOGP
1.48
XLogP3
1.5
Consensus LogP
1.55
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
Class (SILICOS-IT)
Moderately 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)
-2.91

Drug-likeness / Medicinal Chemistry

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

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