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

C25H26O7 — CID 132584945

IUPAC(9S)-5,9-dihydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbutanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one
SMILESCC(C)CC(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)[C@H](O)C(C(C)(C)O)O2
InChIInChI=1S/C25H26O7/c1-12(2)10-15(26)18-20(28)17-14(13-8-6-5-7-9-13)11-16(27)31-22(17)19-21(29)24(25(3,4)30)32-23(18)19/h5-9,11-12,21,24,28-30H,10H2,1-4H3/t21-,24?/m0/s1
InChIKeyZNTTUAZACUAHOU-XEGCMXMBSA-N
MW438.48 g/mol
LogP3.96
Rot. Bonds5

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

(9S)-5,9-dihydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbutanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one (PubChem CID 132584945) has the molecular formula C25H26O7 and a molecular weight of 438.48 g/mol. Its IUPAC name is (9S)-5,9-dihydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbutanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one.

Molecular Properties

Compound Name(9S)-5,9-dihydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbutanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one
PubChem CID132584945
Molecular FormulaC25H26O7
Molecular Weight438.48 g/mol
Exact Mass438.17
IUPAC Name(9S)-5,9-dihydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbutanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one
SMILESCC(C)CC(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)[C@H](O)C(C(C)(C)O)O2
InChIInChI=1S/C25H26O7/c1-12(2)10-15(26)18-20(28)17-14(13-8-6-5-7-9-13)11-16(27)31-22(17)19-21(29)24(25(3,4)30)32-23(18)19/h5-9,11-12,21,24,28-30H,10H2,1-4H3/t21-,24?/m0/s1
InChIKeyZNTTUAZACUAHOU-XEGCMXMBSA-N
XLogP3.96
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-benzoyl-3-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-5-phenyl-2,3-dihydrofuro[3,2-g]chromen-7-one
CID 162842333
5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one
CID 6483316
5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(4-methylpentanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one
CID 163039467
(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
8-(2,3-dihydroxy-3-methylbutyl)-5,7-dihydroxy-6-(2-methylbutanoyl)-4-phenylchromen-2-one
CID 11037550
5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenylfuro[2,3-h]chromen-2-one
CID 10454802
(2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-9-phenyl-2,3-dihydrofuro[2,3-f]chromen-7-one
CID 163027970
6-butanoyl-5,7-dihydroxy-8-(3-methylbut-1-enyl)-4-phenylchromen-2-one
CID 74977395
[(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
5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-(2-methylpropanoyl)-4-phenylchromen-2-one
CID 163010206
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

Frequently Asked Questions

What is the IUPAC name of (9S)-5,9-dihydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbutanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one?
The IUPAC name of (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) is (9S)-5,9-dihydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbutanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one.
What is the SMILES notation for (9S)-5,9-dihydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbutanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one?
The canonical SMILES for (9S)-5,9-dihydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbutanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one is CC(C)CC(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)[C@H](O)C(C(C)(C)O)O2.
What is the InChIKey of (9S)-5,9-dihydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbutanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one?
The InChIKey is ZNTTUAZACUAHOU-XEGCMXMBSA-N. The full InChI is InChI=1S/C25H26O7/c1-12(2)10-15(26)18-20(28)17-14(13-8-6-5-7-9-13)11-16(27)31-22(17)19-21(29)24(25(3,4)30)32-23(18)19/h5-9,11-12,21,24,28-30H,10H2,1-4H3/t21-,24?/m0/s1.
What are the key properties of (9S)-5,9-dihydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbutanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one?
(9S)-5,9-dihydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbutanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one has a molecular weight of 438.48 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5,9-dihydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbutanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one is sourced from PubChem (CID 132584945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).