5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-(2-methylpropanoyl)-4-phenylchromen-2-one

C24H24O6 — CID 163010206

IUPAC5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-(2-methylpropanoyl)-4-phenylchromen-2-one
SMILESC=C(C)[C@H](O)Cc1c(O)c(C(=O)C(C)C)c(O)c2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C24H24O6/c1-12(2)17(25)10-16-22(28)20(21(27)13(3)4)23(29)19-15(11-18(26)30-24(16)19)14-8-6-5-7-9-14/h5-9,11,13,17,25,28-29H,1,10H2,2-4H3/t17-/m1/s1
InChIKeyHUJQDILIRUAUFY-QGZVFWFLSA-N
MW408.45 g/mol
LogP4.19
Rot. Bonds6

About 5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-(2-methylpropanoyl)-4-phenylchromen-2-one

5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-(2-methylpropanoyl)-4-phenylchromen-2-one (PubChem CID 163010206) has the molecular formula C24H24O6 and a molecular weight of 408.45 g/mol. Its IUPAC name is 5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-(2-methylpropanoyl)-4-phenylchromen-2-one.

Molecular Properties

Compound Name5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-(2-methylpropanoyl)-4-phenylchromen-2-one
PubChem CID163010206
Molecular FormulaC24H24O6
Molecular Weight408.45 g/mol
Exact Mass408.16
IUPAC Name5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-(2-methylpropanoyl)-4-phenylchromen-2-one
SMILESC=C(C)[C@H](O)Cc1c(O)c(C(=O)C(C)C)c(O)c2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C24H24O6/c1-12(2)17(25)10-16-22(28)20(21(27)13(3)4)23(29)19-15(11-18(26)30-24(16)19)14-8-6-5-7-9-14/h5-9,11,13,17,25,28-29H,1,10H2,2-4H3/t17-/m1/s1
InChIKeyHUJQDILIRUAUFY-QGZVFWFLSA-N
XLogP4.19
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-[(2R)-2-methylbutanoyl]-4-propylchromen-2-one
CID 163005503
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
(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-(3-methylbutanoyl)-4-phenylchromen-2-one
CID 6483316
5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenylfuro[2,3-h]chromen-2-one
CID 10454802
6-butanoyl-5,7-dihydroxy-8-(3-methylbut-1-enyl)-4-phenylchromen-2-one
CID 74977395
(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
(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-6-[(2S)-2-methylbutanoyl]-8-(3-methylbut-2-enyl)-4-propylchromen-2-one
CID 70698228
5-hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenylpyrano[2,3-h]chromen-2-one
CID 11167365

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-(2-methylpropanoyl)-4-phenylchromen-2-one?
The IUPAC name of 5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-(2-methylpropanoyl)-4-phenylchromen-2-one (CID 163010206) is 5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-(2-methylpropanoyl)-4-phenylchromen-2-one.
What is the SMILES notation for 5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-(2-methylpropanoyl)-4-phenylchromen-2-one?
The canonical SMILES for 5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-(2-methylpropanoyl)-4-phenylchromen-2-one is C=C(C)[C@H](O)Cc1c(O)c(C(=O)C(C)C)c(O)c2c(-c3ccccc3)cc(=O)oc12.
What is the InChIKey of 5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-(2-methylpropanoyl)-4-phenylchromen-2-one?
The InChIKey is HUJQDILIRUAUFY-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H24O6/c1-12(2)17(25)10-16-22(28)20(21(27)13(3)4)23(29)19-15(11-18(26)30-24(16)19)14-8-6-5-7-9-14/h5-9,11,13,17,25,28-29H,1,10H2,2-4H3/t17-/m1/s1.
What are the key properties of 5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-(2-methylpropanoyl)-4-phenylchromen-2-one?
5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-(2-methylpropanoyl)-4-phenylchromen-2-one has a molecular weight of 408.45 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-(2-methylpropanoyl)-4-phenylchromen-2-one is sourced from PubChem (CID 163010206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).