5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one

C20H18O5 — CID 6483316

IUPAC5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one
SMILESCC(C)CC(=O)c1c(O)cc(O)c2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C20H18O5/c1-11(2)8-14(21)19-16(23)10-15(22)18-13(9-17(24)25-20(18)19)12-6-4-3-5-7-12/h3-7,9-11,22-23H,8H2,1-2H3
InChIKeyGKEWZBRIASMMCY-UHFFFAOYSA-N
MW338.36 g/mol
LogP4.10
Rot. Bonds4

About 5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one

5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one (PubChem CID 6483316) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one.

Molecular Properties

Compound Name5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one
PubChem CID6483316
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one
SMILESCC(C)CC(=O)c1c(O)cc(O)c2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C20H18O5/c1-11(2)8-14(21)19-16(23)10-15(22)18-13(9-17(24)25-20(18)19)12-6-4-3-5-7-12/h3-7,9-11,22-23H,8H2,1-2H3
InChIKeyGKEWZBRIASMMCY-UHFFFAOYSA-N
XLogP4.10
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(9S)-5,9-dihydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbutanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one
CID 132584945
6-butanoyl-5,7-dihydroxy-8-(3-methylbut-1-enyl)-4-phenylchromen-2-one
CID 74977395
5,7-dihydroxy-4-phenyl-6,8-bis(prop-2-enyl)chromen-2-one
CID 71463561
5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-(2-methylpropanoyl)-4-phenylchromen-2-one
CID 163010206
3-methyl-1-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]butan-1-one
CID 15659413
5,7-dihydroxy-4-methyl-6-(3-methylbutanoyl)chromen-2-one
CID 86288870
8-(2,3-dihydroxy-3-methylbutyl)-5,7-dihydroxy-6-(2-methylbutanoyl)-4-phenylchromen-2-one
CID 11037550
1-(2,4-diphenyl-1H-pyrrol-3-yl)-3-methylbutan-1-one
CID 19098662
5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(4-methylpentanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one
CID 163039467
5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenylfuro[2,3-h]chromen-2-one
CID 10454802
(2R)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylazaniumyl]propanoate
CID 6951436
(2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-9-phenyl-2,3-dihydrofuro[2,3-f]chromen-7-one
CID 163027970

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one?
The IUPAC name of 5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one (CID 6483316) is 5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one.
What is the SMILES notation for 5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one?
The canonical SMILES for 5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one is CC(C)CC(=O)c1c(O)cc(O)c2c(-c3ccccc3)cc(=O)oc12.
What is the InChIKey of 5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one?
The InChIKey is GKEWZBRIASMMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-11(2)8-14(21)19-16(23)10-15(22)18-13(9-17(24)25-20(18)19)12-6-4-3-5-7-12/h3-7,9-11,22-23H,8H2,1-2H3.
What are the key properties of 5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one?
5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one has a molecular weight of 338.36 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one is sourced from PubChem (CID 6483316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).