5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(4-methylpentanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one

C26H28O6 — CID 163039467

IUPAC5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(4-methylpentanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one
SMILESCC(C)CCC(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)CC(C(C)(C)O)O2
InChIInChI=1S/C26H28O6/c1-14(2)10-11-18(27)22-23(29)21-16(15-8-6-5-7-9-15)13-20(28)32-24(21)17-12-19(26(3,4)30)31-25(17)22/h5-9,13-14,19,29-30H,10-12H2,1-4H3
InChIKeyDEHDFYPILQMQOD-UHFFFAOYSA-N
MW436.50 g/mol
LogP4.86
Rot. Bonds6

About 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(4-methylpentanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one

5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(4-methylpentanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one (PubChem CID 163039467) has the molecular formula C26H28O6 and a molecular weight of 436.50 g/mol. Its IUPAC name is 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(4-methylpentanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one.

Molecular Properties

Compound Name5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(4-methylpentanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one
PubChem CID163039467
Molecular FormulaC26H28O6
Molecular Weight436.50 g/mol
Exact Mass436.19
IUPAC Name5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(4-methylpentanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one
SMILESCC(C)CCC(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)CC(C(C)(C)O)O2
InChIInChI=1S/C26H28O6/c1-14(2)10-11-18(27)22-23(29)21-16(15-8-6-5-7-9-15)13-20(28)32-24(21)17-12-19(26(3,4)30)31-25(17)22/h5-9,13-14,19,29-30H,10-12H2,1-4H3
InChIKeyDEHDFYPILQMQOD-UHFFFAOYSA-N
XLogP4.86
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.86
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

(2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-9-phenyl-2,3-dihydrofuro[2,3-f]chromen-7-one
CID 163027970
(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-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenylfuro[2,3-h]chromen-2-one
CID 10454802
5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one
CID 6483316
9-benzoyl-3-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-5-phenyl-2,3-dihydrofuro[3,2-g]chromen-7-one
CID 162842333
(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
5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-(2-methylpropanoyl)-4-phenylchromen-2-one
CID 163010206
1-[4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-7-oxo-2,3-dihydrofuro[2,3-f]chromen-9-yl]propyl acetate
CID 102284361
5,7-dihydroxy-4-phenyl-6,8-bis(prop-2-enyl)chromen-2-one
CID 71463561
[(2S)-4-(5-hydroxy-8,8-dimethyl-2-oxo-4-phenylpyrano[2,3-h]chromen-6-yl)-2-methyl-4-oxobutyl] (E)-3-phenylprop-2-enoate
CID 163081181
(8S)-5-hydroxy-8-methyl-8-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]chromen-2-one
CID 163073543

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(4-methylpentanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one?
The IUPAC name of 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(4-methylpentanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one (CID 163039467) is 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(4-methylpentanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one.
What is the SMILES notation for 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(4-methylpentanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one?
The canonical SMILES for 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(4-methylpentanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one is CC(C)CCC(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)CC(C(C)(C)O)O2.
What is the InChIKey of 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(4-methylpentanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one?
The InChIKey is DEHDFYPILQMQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O6/c1-14(2)10-11-18(27)22-23(29)21-16(15-8-6-5-7-9-15)13-20(28)32-24(21)17-12-19(26(3,4)30)31-25(17)22/h5-9,13-14,19,29-30H,10-12H2,1-4H3.
What are the key properties of 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(4-methylpentanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one?
5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(4-methylpentanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one has a molecular weight of 436.50 g/mol, XLogP of 4.86, 6 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-(4-methylpentanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one is sourced from PubChem (CID 163039467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).