![CAS 118159-48-1 Methyl 5′-(hydroxymethyl)-7,7′-dimethoxy-[4,4′-bibenzo[d][1,3]dioxole]-5-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/118159-48-1.gif)
CAS RN: 118159-48-1
Methyl 5′-(hydroxymethyl)-7,7′-dimethoxy-[4,4′-bibenzo[d][1,3]dioxole]-5-carboxylate
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| Batchno.20250213 | 1ml | In stock | Inquiry |
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- Product code: starshine_CAS118159-48-1
- Purity/Analytical Methods: >99.0%
118159-48-1 / methyl 4-[5-(hydroxymethyl)-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate
bicyclol | methyl 4-[5-(hydroxymethyl)-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate | 9734122TH2
Basic Information
CAS
118159-48-1
Multi CAS
Yes
Molecular Formula
C19H18O9
Molecular Weight
390.300000
Exact Mass
390.095082
SMILES
COC1=C2C(=C(C(=C1)CO)C3=C4C(=C(C=C3C(=O)OC)OC)OCO4)OCO2
InChI
InChI=1S/C19H18O9/c1-22-11-4-9(6-20)13(17-15(11)25-7-27-17)14-10(19(21)24-3)5-12(23-2)16-18(14)28-8-26-16/h4-5,20H,6-8H2,1-3H3
InChIKey
KXMTXZACPVCDMH-UHFFFAOYSA-N
Synonyms
bicyclol
methyl 4-[5-(hydroxymethyl)-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate
9734122TH2
DTXSID30152026
4,4'-Bi-1,3-benzodioxole)-5-carboxylic acid, 5'-(hydroxymethyl)-7,7'-dimethoxy-, methyl ester
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
1
Molar refractivity
94.49
TPSA
101.91
LogP / Solubility
WLOGP
2.11
MLOGP
1.88
XLogP3
2.1
Consensus LogP
2.03
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P273, P391, and P501
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