2,4-dihydroxy-2-(4-hydroxy-3-methoxybenzoyl)-6-methoxy-1-benzofuran-3-one

C17H14O8 — CID 102137967

IUPAC2,4-dihydroxy-2-(4-hydroxy-3-methoxybenzoyl)-6-methoxy-1-benzofuran-3-one
SMILESCOc1cc(O)c2c(c1)OC(O)(C(=O)c1ccc(O)c(OC)c1)C2=O
InChIInChI=1S/C17H14O8/c1-23-9-6-11(19)14-13(7-9)25-17(22,16(14)21)15(20)8-3-4-10(18)12(5-8)24-2/h3-7,18-19,22H,1-2H3
InChIKeyZAHNUQKDCNOUEK-UHFFFAOYSA-N
MW346.29 g/mol
LogP1.26
Rot. Bonds4

About 2,4-dihydroxy-2-(4-hydroxy-3-methoxybenzoyl)-6-methoxy-1-benzofuran-3-one

2,4-dihydroxy-2-(4-hydroxy-3-methoxybenzoyl)-6-methoxy-1-benzofuran-3-one (PubChem CID 102137967) has the molecular formula C17H14O8 and a molecular weight of 346.29 g/mol. Its IUPAC name is 2,4-dihydroxy-2-(4-hydroxy-3-methoxybenzoyl)-6-methoxy-1-benzofuran-3-one.

Molecular Properties

Compound Name2,4-dihydroxy-2-(4-hydroxy-3-methoxybenzoyl)-6-methoxy-1-benzofuran-3-one
PubChem CID102137967
Molecular FormulaC17H14O8
Molecular Weight346.29 g/mol
Exact Mass346.07
IUPAC Name2,4-dihydroxy-2-(4-hydroxy-3-methoxybenzoyl)-6-methoxy-1-benzofuran-3-one
SMILESCOc1cc(O)c2c(c1)OC(O)(C(=O)c1ccc(O)c(OC)c1)C2=O
InChIInChI=1S/C17H14O8/c1-23-9-6-11(19)14-13(7-9)25-17(22,16(14)21)15(20)8-3-4-10(18)12(5-8)24-2/h3-7,18-19,22H,1-2H3
InChIKeyZAHNUQKDCNOUEK-UHFFFAOYSA-N
XLogP1.26
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxy-1-benzofuran-3-one
CID 162907894
3,3,5-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,7-dimethoxychromen-4-one
CID 154812475
3,5-dihydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methoxy-2H-chromen-4-one
CID 162974811
4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847
3,3,5,7-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-4-one
CID 146681561
acetic acid;1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 66599170
1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
CID 143339753
(4-hydroxy-3-methoxybenzoyl)carbamic acid
CID 140993168
4-hydroxy-N-(4-hydroxyphenyl)-3-methoxy-N-methylbenzamide
CID 176768162
1-(4-hydroxy-3-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 85300913
2,2,2-trideuterio-1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 170987993
(3S,3aR,9aR)-8,9a-dihydroxy-6-methoxy-3a-(4-methoxyphenyl)-3-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydrofuro[3,2-b]chromen-9-one
CID 10907755

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-2-(4-hydroxy-3-methoxybenzoyl)-6-methoxy-1-benzofuran-3-one?
The IUPAC name of 2,4-dihydroxy-2-(4-hydroxy-3-methoxybenzoyl)-6-methoxy-1-benzofuran-3-one (CID 102137967) is 2,4-dihydroxy-2-(4-hydroxy-3-methoxybenzoyl)-6-methoxy-1-benzofuran-3-one.
What is the SMILES notation for 2,4-dihydroxy-2-(4-hydroxy-3-methoxybenzoyl)-6-methoxy-1-benzofuran-3-one?
The canonical SMILES for 2,4-dihydroxy-2-(4-hydroxy-3-methoxybenzoyl)-6-methoxy-1-benzofuran-3-one is COc1cc(O)c2c(c1)OC(O)(C(=O)c1ccc(O)c(OC)c1)C2=O.
What is the InChIKey of 2,4-dihydroxy-2-(4-hydroxy-3-methoxybenzoyl)-6-methoxy-1-benzofuran-3-one?
The InChIKey is ZAHNUQKDCNOUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O8/c1-23-9-6-11(19)14-13(7-9)25-17(22,16(14)21)15(20)8-3-4-10(18)12(5-8)24-2/h3-7,18-19,22H,1-2H3.
What are the key properties of 2,4-dihydroxy-2-(4-hydroxy-3-methoxybenzoyl)-6-methoxy-1-benzofuran-3-one?
2,4-dihydroxy-2-(4-hydroxy-3-methoxybenzoyl)-6-methoxy-1-benzofuran-3-one has a molecular weight of 346.29 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-2-(4-hydroxy-3-methoxybenzoyl)-6-methoxy-1-benzofuran-3-one is sourced from PubChem (CID 102137967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).