methyl 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate

C19H20O8 — CID 102565145

IUPACmethyl 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate
SMILESCOC(=O)CC(c1cc(OC)c(O)c(OC)c1)c1cc2c(cc1O)OCO2
InChIInChI=1S/C19H20O8/c1-23-16-4-10(5-17(24-2)19(16)22)11(7-18(21)25-3)12-6-14-15(8-13(12)20)27-9-26-14/h4-6,8,11,20,22H,7,9H2,1-3H3
InChIKeyBQEWQJDZOGMUEF-UHFFFAOYSA-N
MW376.36 g/mol
LogP2.54
Rot. Bonds6

About methyl 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate

methyl 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate (PubChem CID 102565145) has the molecular formula C19H20O8 and a molecular weight of 376.36 g/mol. Its IUPAC name is methyl 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate
PubChem CID102565145
Molecular FormulaC19H20O8
Molecular Weight376.36 g/mol
Exact Mass376.12
IUPAC Namemethyl 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate
SMILESCOC(=O)CC(c1cc(OC)c(O)c(OC)c1)c1cc2c(cc1O)OCO2
InChIInChI=1S/C19H20O8/c1-23-16-4-10(5-17(24-2)19(16)22)11(7-18(21)25-3)12-6-14-15(8-13(12)20)27-9-26-14/h4-6,8,11,20,22H,7,9H2,1-3H3
InChIKeyBQEWQJDZOGMUEF-UHFFFAOYSA-N
XLogP2.54
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoate
CID 99998622
(3R)-3-[(S)-(6-hydroxy-1,3-benzodioxol-5-yl)-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolane-2,4-dione
CID 7584095
3-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]pentane-2,4-dione
CID 3783112
methyl (3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96556711
6-[(S)-(pyrimidin-2-ylamino)-(3,4,5-trimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
CID 7033143
methyl 3-(1,3-benzodioxol-5-yl)-3-[4-[1-(1,3-benzodioxol-5-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate
CID 102564684
6-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
CID 162399642
6-[1-(2,4,6-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol
CID 167151936
6-[(S)-(2-hydroxy-3-methoxyphenyl)-(pyrimidin-2-ylamino)methyl]-1,3-benzodioxol-5-ol
CID 6992772
methyl (3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate
CID 97423729
6-[1-(2-methoxyphenyl)-5-morpholin-4-ylpentyl]-1,3-benzodioxol-5-ol
CID 167151964
methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate
CID 99993083

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate?
The IUPAC name of methyl 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate (CID 102565145) is methyl 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate?
The canonical SMILES for methyl 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate is COC(=O)CC(c1cc(OC)c(O)c(OC)c1)c1cc2c(cc1O)OCO2.
What is the InChIKey of methyl 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate?
The InChIKey is BQEWQJDZOGMUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O8/c1-23-16-4-10(5-17(24-2)19(16)22)11(7-18(21)25-3)12-6-14-15(8-13(12)20)27-9-26-14/h4-6,8,11,20,22H,7,9H2,1-3H3.
What are the key properties of methyl 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate?
methyl 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate has a molecular weight of 376.36 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate is sourced from PubChem (CID 102565145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).