![CAS 80403-59-4 BIS[(12-CROWN-4)METHYL] DODECYLMETHYLMALONATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/80403-59-4.gif)
CAS RN: 80403-59-4
BIS[(12-CROWN-4)METHYL] DODECYLMETHYLMALONATE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS80403-59-4
- Purity/Analytical Methods: >99.0%
80403-59-4 / bis(1,4,7,10-tetraoxacyclododec-2-ylmethyl) 2-dodecyl-2-methylpropanedioate
Basic Information
CAS
80403-59-4
Multi CAS
No
Molecular Formula
C34H62O12
Molecular Weight
662.800000
Exact Mass
662.424127
InChI
InChI=1S/C34H62O12/c1-3-4-5-6-7-8-9-10-11-12-13-34(2,32(35)45-28-30-26-41-20-18-37-14-16-39-22-24-43-30)33(36)46-29-31-27-42-21-19-38-15-17-40-23-25-44-31/h30-31H,3-29H2,1-2H3
InChIKey
FJSZDECKJYYBGE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Fraction Csp3
0.94
Rotatable bonds
17
H-bond acceptors
12
Molar refractivity
170.88
TPSA
126.44
LogP / Solubility
WLOGP
4.29
MLOGP
3.83
XLogP3
5.3
Consensus LogP
4.47
Log S (ESOL)
-5.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.57
Class (SILICOS-IT)
Insoluble
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)
-3.72
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8
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