5-hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenylpyrano[2,3-h]chromen-2-one

C30H32O5 — CID 11167365

IUPAC5-hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenylpyrano[2,3-h]chromen-2-one
SMILESCCC(C)C(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)C=CC(C)(CCC=C(C)C)O2
InChIInChI=1S/C30H32O5/c1-6-19(4)26(32)25-27(33)24-22(20-12-8-7-9-13-20)17-23(31)34-28(24)21-14-16-30(5,35-29(21)25)15-10-11-18(2)3/h7-9,11-14,16-17,19,33H,6,10,15H2,1-5H3
InChIKeyMONBMSYSHZWTET-UHFFFAOYSA-N
MW472.58 g/mol
LogP7.31
Rot. Bonds7

About 5-hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenylpyrano[2,3-h]chromen-2-one

5-hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenylpyrano[2,3-h]chromen-2-one (PubChem CID 11167365) has the molecular formula C30H32O5 and a molecular weight of 472.58 g/mol. Its IUPAC name is 5-hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenylpyrano[2,3-h]chromen-2-one.

Molecular Properties

Compound Name5-hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenylpyrano[2,3-h]chromen-2-one
PubChem CID11167365
Molecular FormulaC30H32O5
Molecular Weight472.58 g/mol
Exact Mass472.22
IUPAC Name5-hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenylpyrano[2,3-h]chromen-2-one
SMILESCCC(C)C(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)C=CC(C)(CCC=C(C)C)O2
InChIInChI=1S/C30H32O5/c1-6-19(4)26(32)25-27(33)24-22(20-12-8-7-9-13-20)17-23(31)34-28(24)21-14-16-30(5,35-29(21)25)15-10-11-18(2)3/h7-9,11-14,16-17,19,33H,6,10,15H2,1-5H3
InChIKeyMONBMSYSHZWTET-UHFFFAOYSA-N
XLogP7.31
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenylpyrano[2,3-h]chromen-2-one?
The IUPAC name of 5-hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenylpyrano[2,3-h]chromen-2-one (CID 11167365) is 5-hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenylpyrano[2,3-h]chromen-2-one.
What is the SMILES notation for 5-hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenylpyrano[2,3-h]chromen-2-one?
The canonical SMILES for 5-hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenylpyrano[2,3-h]chromen-2-one is CCC(C)C(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)C=CC(C)(CCC=C(C)C)O2.
What is the InChIKey of 5-hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenylpyrano[2,3-h]chromen-2-one?
The InChIKey is MONBMSYSHZWTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O5/c1-6-19(4)26(32)25-27(33)24-22(20-12-8-7-9-13-20)17-23(31)34-28(24)21-14-16-30(5,35-29(21)25)15-10-11-18(2)3/h7-9,11-14,16-17,19,33H,6,10,15H2,1-5H3.
What are the key properties of 5-hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenylpyrano[2,3-h]chromen-2-one?
5-hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenylpyrano[2,3-h]chromen-2-one has a molecular weight of 472.58 g/mol, XLogP of 7.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenylpyrano[2,3-h]chromen-2-one is sourced from PubChem (CID 11167365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).