5-hydroxy-2,8,8-trimethyl-6-(2-methylbutanoyl)-2-(4-methylpent-3-enyl)chromen-7-one

C23H32O4 — CID 44576741

IUPAC5-hydroxy-2,8,8-trimethyl-6-(2-methylbutanoyl)-2-(4-methylpent-3-enyl)chromen-7-one
SMILESCCC(C)C(=O)C1=C(O)C2=C(OC(C)(CCC=C(C)C)C=C2)C(C)(C)C1=O
InChIInChI=1S/C23H32O4/c1-8-15(4)18(24)17-19(25)16-11-13-23(7,12-9-10-14(2)3)27-21(16)22(5,6)20(17)26/h10-11,13,15,25H,8-9,12H2,1-7H3
InChIKeyZNBKWHSUBCVVCC-UHFFFAOYSA-N
MW372.51 g/mol
LogP5.37
Rot. Bonds6

About 5-hydroxy-2,8,8-trimethyl-6-(2-methylbutanoyl)-2-(4-methylpent-3-enyl)chromen-7-one

5-hydroxy-2,8,8-trimethyl-6-(2-methylbutanoyl)-2-(4-methylpent-3-enyl)chromen-7-one (PubChem CID 44576741) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is 5-hydroxy-2,8,8-trimethyl-6-(2-methylbutanoyl)-2-(4-methylpent-3-enyl)chromen-7-one.

Molecular Properties

Compound Name5-hydroxy-2,8,8-trimethyl-6-(2-methylbutanoyl)-2-(4-methylpent-3-enyl)chromen-7-one
PubChem CID44576741
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name5-hydroxy-2,8,8-trimethyl-6-(2-methylbutanoyl)-2-(4-methylpent-3-enyl)chromen-7-one
SMILESCCC(C)C(=O)C1=C(O)C2=C(OC(C)(CCC=C(C)C)C=C2)C(C)(C)C1=O
InChIInChI=1S/C23H32O4/c1-8-15(4)18(24)17-19(25)16-11-13-23(7,12-9-10-14(2)3)27-21(16)22(5,6)20(17)26/h10-11,13,15,25H,8-9,12H2,1-7H3
InChIKeyZNBKWHSUBCVVCC-UHFFFAOYSA-N
XLogP5.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,8,8-trimethyl-6-(2-methylbutanoyl)-2-(4-methylpent-3-enyl)chromen-7-one?
The IUPAC name of 5-hydroxy-2,8,8-trimethyl-6-(2-methylbutanoyl)-2-(4-methylpent-3-enyl)chromen-7-one (CID 44576741) is 5-hydroxy-2,8,8-trimethyl-6-(2-methylbutanoyl)-2-(4-methylpent-3-enyl)chromen-7-one.
What is the SMILES notation for 5-hydroxy-2,8,8-trimethyl-6-(2-methylbutanoyl)-2-(4-methylpent-3-enyl)chromen-7-one?
The canonical SMILES for 5-hydroxy-2,8,8-trimethyl-6-(2-methylbutanoyl)-2-(4-methylpent-3-enyl)chromen-7-one is CCC(C)C(=O)C1=C(O)C2=C(OC(C)(CCC=C(C)C)C=C2)C(C)(C)C1=O.
What is the InChIKey of 5-hydroxy-2,8,8-trimethyl-6-(2-methylbutanoyl)-2-(4-methylpent-3-enyl)chromen-7-one?
The InChIKey is ZNBKWHSUBCVVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O4/c1-8-15(4)18(24)17-19(25)16-11-13-23(7,12-9-10-14(2)3)27-21(16)22(5,6)20(17)26/h10-11,13,15,25H,8-9,12H2,1-7H3.
What are the key properties of 5-hydroxy-2,8,8-trimethyl-6-(2-methylbutanoyl)-2-(4-methylpent-3-enyl)chromen-7-one?
5-hydroxy-2,8,8-trimethyl-6-(2-methylbutanoyl)-2-(4-methylpent-3-enyl)chromen-7-one has a molecular weight of 372.51 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,8,8-trimethyl-6-(2-methylbutanoyl)-2-(4-methylpent-3-enyl)chromen-7-one is sourced from PubChem (CID 44576741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).