1-(6-hydroxy-1,3-benzodioxol-5-yl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione

C16H12O7 — CID 643011

IUPAC1-(6-hydroxy-1,3-benzodioxol-5-yl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione
SMILESCOc1ccc(C(=O)C(=O)c2cc3c(cc2O)OCO3)c(O)c1
InChIInChI=1S/C16H12O7/c1-21-8-2-3-9(11(17)4-8)15(19)16(20)10-5-13-14(6-12(10)18)23-7-22-13/h2-6,17-18H,7H2,1H3
InChIKeyLIBXIJWGDDLJBP-UHFFFAOYSA-N
MW316.26 g/mol
LogP1.90
Rot. Bonds4

About 1-(6-hydroxy-1,3-benzodioxol-5-yl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione

1-(6-hydroxy-1,3-benzodioxol-5-yl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione (PubChem CID 643011) has the molecular formula C16H12O7 and a molecular weight of 316.26 g/mol. Its IUPAC name is 1-(6-hydroxy-1,3-benzodioxol-5-yl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(6-hydroxy-1,3-benzodioxol-5-yl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione
PubChem CID643011
Molecular FormulaC16H12O7
Molecular Weight316.26 g/mol
Exact Mass316.06
IUPAC Name1-(6-hydroxy-1,3-benzodioxol-5-yl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione
SMILESCOc1ccc(C(=O)C(=O)c2cc3c(cc2O)OCO3)c(O)c1
InChIInChI=1S/C16H12O7/c1-21-8-2-3-9(11(17)4-8)15(19)16(20)10-5-13-14(6-12(10)18)23-7-22-13/h2-6,17-18H,7H2,1H3
InChIKeyLIBXIJWGDDLJBP-UHFFFAOYSA-N
XLogP1.90
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dimethoxyphenyl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione
CID 14018354
1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-2-methoxypropane-1,3-dione
CID 91137834
ethane;2-hydroxy-4-methoxy-N,N-dimethylbenzamide
CID 144990982
(6-bromo-1,3-benzodioxol-5-yl)methyl 2-hydroxy-5-methoxybenzoate
CID 7560962
methyl 6-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate
CID 625404
N-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxybenzoyl)piperidine-4-carboxamide
CID 41410485
(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 8569
3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-5-methoxyphenyl)prop-2-en-1-one
CID 70154614
2-(1,3-benzodioxol-5-ylmethoxy)-4-methoxybenzamide
CID 18166105
3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)-2-methoxyprop-2-en-1-one
CID 162917164
2-[(2-hydroxy-4-methoxybenzoyl)-methylamino]acetic acid
CID 24711323
(2-hydroxy-4-methoxyphenyl)-oxomethanesulfonic acid
CID 141261385

Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxy-1,3-benzodioxol-5-yl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione?
The IUPAC name of 1-(6-hydroxy-1,3-benzodioxol-5-yl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione (CID 643011) is 1-(6-hydroxy-1,3-benzodioxol-5-yl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-(6-hydroxy-1,3-benzodioxol-5-yl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione?
The canonical SMILES for 1-(6-hydroxy-1,3-benzodioxol-5-yl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione is COc1ccc(C(=O)C(=O)c2cc3c(cc2O)OCO3)c(O)c1.
What is the InChIKey of 1-(6-hydroxy-1,3-benzodioxol-5-yl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione?
The InChIKey is LIBXIJWGDDLJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O7/c1-21-8-2-3-9(11(17)4-8)15(19)16(20)10-5-13-14(6-12(10)18)23-7-22-13/h2-6,17-18H,7H2,1H3.
What are the key properties of 1-(6-hydroxy-1,3-benzodioxol-5-yl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione?
1-(6-hydroxy-1,3-benzodioxol-5-yl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione has a molecular weight of 316.26 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxy-1,3-benzodioxol-5-yl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 643011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).