4,6-dihydroxy-7-methyl-1-benzofuran-3-one

C9H8O4 — CID 14282792

IUPAC4,6-dihydroxy-7-methyl-1-benzofuran-3-one
SMILESCc1c(O)cc(O)c2c1OCC2=O
InChIInChI=1S/C9H8O4/c1-4-5(10)2-6(11)8-7(12)3-13-9(4)8/h2,10-11H,3H2,1H3
InChIKeyZKCHMSIFNQQWBH-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.98
Rot. Bonds

About 4,6-dihydroxy-7-methyl-1-benzofuran-3-one

4,6-dihydroxy-7-methyl-1-benzofuran-3-one (PubChem CID 14282792) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 4,6-dihydroxy-7-methyl-1-benzofuran-3-one.

Molecular Properties

Compound Name4,6-dihydroxy-7-methyl-1-benzofuran-3-one
PubChem CID14282792
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name4,6-dihydroxy-7-methyl-1-benzofuran-3-one
SMILESCc1c(O)cc(O)c2c1OCC2=O
InChIInChI=1S/C9H8O4/c1-4-5(10)2-6(11)8-7(12)3-13-9(4)8/h2,10-11H,3H2,1H3
InChIKeyZKCHMSIFNQQWBH-UHFFFAOYSA-N
XLogP0.98
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-5,7-dihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
CID 147432938
5-hydroxy-4-methylbenzo[g][1]benzofuran-3-one
CID 162821119
4-(4,6-dihydroxy-2,3-dimethylphenyl)-5,6-dimethylbenzene-1,3-diol
CID 154709162
(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methyl-2,3-dihydrochromen-4-one
CID 141392806
5,8-dimethyl-2,3-dihydro-1,4-benzodioxin-6-ol
CID 13067783
5-chloro-7-methyl-1-benzofuran-3-one
CID 43511761
4-bromo-7-methyl-1-benzofuran-3-one
CID 107285253
6,9-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 13067784
4,6-dimethyl-1-benzofuran-3-one
CID 595599
5,6,7-trihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
CID 162859552
(3R,4S)-6,8-dihydroxy-3-(hydroxymethyl)-3,4,5-trimethyl-4H-isochromen-1-one
CID 139586740
3-hydroxy-1,4,7,9,10-pentamethylbenzo[b][1,4]benzodioxepin-6-one
CID 90322823

Frequently Asked Questions

What is the IUPAC name of 4,6-dihydroxy-7-methyl-1-benzofuran-3-one?
The IUPAC name of 4,6-dihydroxy-7-methyl-1-benzofuran-3-one (CID 14282792) is 4,6-dihydroxy-7-methyl-1-benzofuran-3-one.
What is the SMILES notation for 4,6-dihydroxy-7-methyl-1-benzofuran-3-one?
The canonical SMILES for 4,6-dihydroxy-7-methyl-1-benzofuran-3-one is Cc1c(O)cc(O)c2c1OCC2=O.
What is the InChIKey of 4,6-dihydroxy-7-methyl-1-benzofuran-3-one?
The InChIKey is ZKCHMSIFNQQWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c1-4-5(10)2-6(11)8-7(12)3-13-9(4)8/h2,10-11H,3H2,1H3.
What are the key properties of 4,6-dihydroxy-7-methyl-1-benzofuran-3-one?
4,6-dihydroxy-7-methyl-1-benzofuran-3-one has a molecular weight of 180.16 g/mol, XLogP of 0.98, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydroxy-7-methyl-1-benzofuran-3-one is sourced from PubChem (CID 14282792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).