3-acetyl-3-(3,4-dihydroxy-2-methoxyphenyl)-4H-chromen-2-one

C18H16O6 — CID 135071035

IUPAC3-acetyl-3-(3,4-dihydroxy-2-methoxyphenyl)-4H-chromen-2-one
SMILESCOc1c(C2(C(C)=O)Cc3ccccc3OC2=O)ccc(O)c1O
InChIInChI=1S/C18H16O6/c1-10(19)18(12-7-8-13(20)15(21)16(12)23-2)9-11-5-3-4-6-14(11)24-17(18)22/h3-8,20-21H,9H2,1-2H3
InChIKeyXTFDSZUTECLQHW-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.09
Rot. Bonds3

About 3-acetyl-3-(3,4-dihydroxy-2-methoxyphenyl)-4H-chromen-2-one

3-acetyl-3-(3,4-dihydroxy-2-methoxyphenyl)-4H-chromen-2-one (PubChem CID 135071035) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is 3-acetyl-3-(3,4-dihydroxy-2-methoxyphenyl)-4H-chromen-2-one.

Molecular Properties

Compound Name3-acetyl-3-(3,4-dihydroxy-2-methoxyphenyl)-4H-chromen-2-one
PubChem CID135071035
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Name3-acetyl-3-(3,4-dihydroxy-2-methoxyphenyl)-4H-chromen-2-one
SMILESCOc1c(C2(C(C)=O)Cc3ccccc3OC2=O)ccc(O)c1O
InChIInChI=1S/C18H16O6/c1-10(19)18(12-7-8-13(20)15(21)16(12)23-2)9-11-5-3-4-6-14(11)24-17(18)22/h3-8,20-21H,9H2,1-2H3
InChIKeyXTFDSZUTECLQHW-UHFFFAOYSA-N
XLogP2.09
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(3,4-dihydroxy-5-methylphenyl)-2-oxo-4H-chromene-3-carboxylate
CID 135070832
5-(3,4-dihydroxy-2-methoxyphenyl)-2,2-dimethyl-5-phenyl-1,3-dioxane-4,6-dione
CID 102301008
3-acetyl-3-hydroxy-1-benzofuran-2-one
CID 59771901
1,4-dihydroxy-2-methoxy-6H-benzo[b][1]benzoxepin-5-one
CID 15512486
ethyl 3-(3,4-dihydroxy-5-methoxyphenyl)-6-fluoro-2-oxo-4H-chromene-3-carboxylate
CID 102227903
3-acetyl-4-but-3-enyl-3-prop-2-enyl-5H-1,4-benzoxazepin-2-one
CID 11289564
(3R)-3-(ethoxymethyl)-3-prop-2-enyl-4H-chromen-2-one
CID 11064693
3-(ethoxymethyl)-3-prop-2-enyl-4H-chromen-2-one
CID 85385795
potassium 2-(1-adamantyl)-9H-xanthene-1-carboxylate
CID 70392414
3-hydroxy-2-methoxycyclohepta-2,4,6-trien-1-one
CID 2755139
4-chloro-3-methoxybenzene-1,2-diol
CID 21449636
3-ethoxy-3-heptyl-4H-chromen-2-one
CID 59130038

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-(3,4-dihydroxy-2-methoxyphenyl)-4H-chromen-2-one?
The IUPAC name of 3-acetyl-3-(3,4-dihydroxy-2-methoxyphenyl)-4H-chromen-2-one (CID 135071035) is 3-acetyl-3-(3,4-dihydroxy-2-methoxyphenyl)-4H-chromen-2-one.
What is the SMILES notation for 3-acetyl-3-(3,4-dihydroxy-2-methoxyphenyl)-4H-chromen-2-one?
The canonical SMILES for 3-acetyl-3-(3,4-dihydroxy-2-methoxyphenyl)-4H-chromen-2-one is COc1c(C2(C(C)=O)Cc3ccccc3OC2=O)ccc(O)c1O.
What is the InChIKey of 3-acetyl-3-(3,4-dihydroxy-2-methoxyphenyl)-4H-chromen-2-one?
The InChIKey is XTFDSZUTECLQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6/c1-10(19)18(12-7-8-13(20)15(21)16(12)23-2)9-11-5-3-4-6-14(11)24-17(18)22/h3-8,20-21H,9H2,1-2H3.
What are the key properties of 3-acetyl-3-(3,4-dihydroxy-2-methoxyphenyl)-4H-chromen-2-one?
3-acetyl-3-(3,4-dihydroxy-2-methoxyphenyl)-4H-chromen-2-one has a molecular weight of 328.32 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-(3,4-dihydroxy-2-methoxyphenyl)-4H-chromen-2-one is sourced from PubChem (CID 135071035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).