5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenylfuro[2,3-h]chromen-2-one

C25H24O6 — CID 10454802

IUPAC5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenylfuro[2,3-h]chromen-2-one
SMILESCCC(C)C(=O)c1c(O)c2c(-c3ccccc3)cc(=O)oc2c2cc(C(C)(C)O)oc12
InChIInChI=1S/C25H24O6/c1-5-13(2)21(27)20-22(28)19-15(14-9-7-6-8-10-14)12-18(26)31-23(19)16-11-17(25(3,4)29)30-24(16)20/h6-13,28-29H,5H2,1-4H3
InChIKeyLPGFEBXRFJLODR-UHFFFAOYSA-N
MW420.46 g/mol
LogP5.37
Rot. Bonds5

About 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenylfuro[2,3-h]chromen-2-one

5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenylfuro[2,3-h]chromen-2-one (PubChem CID 10454802) has the molecular formula C25H24O6 and a molecular weight of 420.46 g/mol. Its IUPAC name is 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenylfuro[2,3-h]chromen-2-one.

Molecular Properties

Compound Name5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenylfuro[2,3-h]chromen-2-one
PubChem CID10454802
Molecular FormulaC25H24O6
Molecular Weight420.46 g/mol
Exact Mass420.16
IUPAC Name5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenylfuro[2,3-h]chromen-2-one
SMILESCCC(C)C(=O)c1c(O)c2c(-c3ccccc3)cc(=O)oc2c2cc(C(C)(C)O)oc12
InChIInChI=1S/C25H24O6/c1-5-13(2)21(27)20-22(28)19-15(14-9-7-6-8-10-14)12-18(26)31-23(19)16-11-17(25(3,4)29)30-24(16)20/h6-13,28-29H,5H2,1-4H3
InChIKeyLPGFEBXRFJLODR-UHFFFAOYSA-N
XLogP5.37
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(2,3-dihydroxy-3-methylbutyl)-5,7-dihydroxy-6-(2-methylbutanoyl)-4-phenylchromen-2-one
CID 11037550
(12R,16S)-8-hydroxy-13,13-dimethyl-9-[(2S)-2-methylbutanoyl]-6-phenyl-3,11,14,15-tetraoxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraen-4-one
CID 162901736
6-butanoyl-5,7-dihydroxy-8-(3-methylbut-1-enyl)-4-phenylchromen-2-one
CID 74977395
5-hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenylpyrano[2,3-h]chromen-2-one
CID 11167365
(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
(2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-9-phenyl-2,3-dihydrofuro[2,3-f]chromen-7-one
CID 163027970
5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-(2-methylpropanoyl)-4-phenylchromen-2-one
CID 163010206
5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(4-methylpentanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one
CID 163039467
5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one
CID 6483316
5,7-dihydroxy-4-phenyl-6,8-bis(prop-2-enyl)chromen-2-one
CID 71463561
(8S)-5-hydroxy-8-methyl-8-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]chromen-2-one
CID 163073543
5,7-dihydroxy-6-[(2S)-2-methylbutanoyl]-8-(3-methylbut-2-enyl)-4-propylchromen-2-one
CID 70698228

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenylfuro[2,3-h]chromen-2-one?
The IUPAC name of 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenylfuro[2,3-h]chromen-2-one (CID 10454802) is 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenylfuro[2,3-h]chromen-2-one.
What is the SMILES notation for 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenylfuro[2,3-h]chromen-2-one?
The canonical SMILES for 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenylfuro[2,3-h]chromen-2-one is CCC(C)C(=O)c1c(O)c2c(-c3ccccc3)cc(=O)oc2c2cc(C(C)(C)O)oc12.
What is the InChIKey of 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenylfuro[2,3-h]chromen-2-one?
The InChIKey is LPGFEBXRFJLODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O6/c1-5-13(2)21(27)20-22(28)19-15(14-9-7-6-8-10-14)12-18(26)31-23(19)16-11-17(25(3,4)29)30-24(16)20/h6-13,28-29H,5H2,1-4H3.
What are the key properties of 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenylfuro[2,3-h]chromen-2-one?
5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenylfuro[2,3-h]chromen-2-one has a molecular weight of 420.46 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenylfuro[2,3-h]chromen-2-one is sourced from PubChem (CID 10454802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).