2-benzyl-2-butyl-4-hydroxy-5-(1-phenylpropyl)-3H-pyran-6-one

C25H30O3 — CID 54691103

IUPAC2-benzyl-2-butyl-4-hydroxy-5-(1-phenylpropyl)-3H-pyran-6-one
SMILESCCCCC1(Cc2ccccc2)CC(O)=C(C(CC)c2ccccc2)C(=O)O1
InChIInChI=1S/C25H30O3/c1-3-5-16-25(17-19-12-8-6-9-13-19)18-22(26)23(24(27)28-25)21(4-2)20-14-10-7-11-15-20/h6-15,21,26H,3-5,16-18H2,1-2H3
InChIKeyBUMYIBUZCZMXRG-UHFFFAOYSA-N
MW378.51 g/mol
LogP6.11
Rot. Bonds8

About 2-benzyl-2-butyl-4-hydroxy-5-(1-phenylpropyl)-3H-pyran-6-one

2-benzyl-2-butyl-4-hydroxy-5-(1-phenylpropyl)-3H-pyran-6-one (PubChem CID 54691103) has the molecular formula C25H30O3 and a molecular weight of 378.51 g/mol. Its IUPAC name is 2-benzyl-2-butyl-4-hydroxy-5-(1-phenylpropyl)-3H-pyran-6-one.

Molecular Properties

Compound Name2-benzyl-2-butyl-4-hydroxy-5-(1-phenylpropyl)-3H-pyran-6-one
PubChem CID54691103
Molecular FormulaC25H30O3
Molecular Weight378.51 g/mol
Exact Mass378.22
IUPAC Name2-benzyl-2-butyl-4-hydroxy-5-(1-phenylpropyl)-3H-pyran-6-one
SMILESCCCCC1(Cc2ccccc2)CC(O)=C(C(CC)c2ccccc2)C(=O)O1
InChIInChI=1S/C25H30O3/c1-3-5-16-25(17-19-12-8-6-9-13-19)18-22(26)23(24(27)28-25)21(4-2)20-14-10-7-11-15-20/h6-15,21,26H,3-5,16-18H2,1-2H3
InChIKeyBUMYIBUZCZMXRG-UHFFFAOYSA-N
XLogP6.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

U-96988
CID 54686718
5,6,7,8,9,10-Hexahydro-4-hydroxy-3-(1-phenylpropyl)cycloocta[B]pyran-2-one
CID 54685311
6,7,8,9-Tetrahydro-4-hydroxy-3-(1-phenylpropyl)cyclohepta[B]pyran-2-one
CID 54708746
Hhpp-cpo
CID 54684772
4-hydroxy-6-(2-phenylethyl)-3-(1-phenylpropyl)-2H-pyran-2-one
CID 54688880
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-2-one
CID 54688881
4-hydroxy-3-(1-phenylbutyl)-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-2-one
CID 54688882
4-hydroxy-3-(2-methyl-1-phenylpropyl)-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-2-one
CID 54688883
3-(diphenylmethyl)-4-hydroxy-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-2-one
CID 54688884
[(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl benzoate
CID 162661267
4-hydroxy-3-(1-phenylpentyl)-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-2-one
CID 54688005
4-hydroxy-3-(3-methyl-1-phenylbutyl)-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-2-one
CID 54688006

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-butyl-4-hydroxy-5-(1-phenylpropyl)-3H-pyran-6-one?
The IUPAC name of 2-benzyl-2-butyl-4-hydroxy-5-(1-phenylpropyl)-3H-pyran-6-one (CID 54691103) is 2-benzyl-2-butyl-4-hydroxy-5-(1-phenylpropyl)-3H-pyran-6-one.
What is the SMILES notation for 2-benzyl-2-butyl-4-hydroxy-5-(1-phenylpropyl)-3H-pyran-6-one?
The canonical SMILES for 2-benzyl-2-butyl-4-hydroxy-5-(1-phenylpropyl)-3H-pyran-6-one is CCCCC1(Cc2ccccc2)CC(O)=C(C(CC)c2ccccc2)C(=O)O1.
What is the InChIKey of 2-benzyl-2-butyl-4-hydroxy-5-(1-phenylpropyl)-3H-pyran-6-one?
The InChIKey is BUMYIBUZCZMXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O3/c1-3-5-16-25(17-19-12-8-6-9-13-19)18-22(26)23(24(27)28-25)21(4-2)20-14-10-7-11-15-20/h6-15,21,26H,3-5,16-18H2,1-2H3.
What are the key properties of 2-benzyl-2-butyl-4-hydroxy-5-(1-phenylpropyl)-3H-pyran-6-one?
2-benzyl-2-butyl-4-hydroxy-5-(1-phenylpropyl)-3H-pyran-6-one has a molecular weight of 378.51 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-butyl-4-hydroxy-5-(1-phenylpropyl)-3H-pyran-6-one is sourced from PubChem (CID 54691103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).