4-hydroxy-5-(1-phenylpropyl)-2,2-dipropyl-3H-pyran-6-one

C20H28O3 — CID 54684539

IUPAC4-hydroxy-5-(1-phenylpropyl)-2,2-dipropyl-3H-pyran-6-one
SMILESCCCC1(CCC)CC(O)=C(C(CC)c2ccccc2)C(=O)O1
InChIInChI=1S/C20H28O3/c1-4-12-20(13-5-2)14-17(21)18(19(22)23-20)16(6-3)15-10-8-7-9-11-15/h7-11,16,21H,4-6,12-14H2,1-3H3
InChIKeyBPPJMSCSFHXLSY-UHFFFAOYSA-N
MW316.44 g/mol
LogP5.28
Rot. Bonds7

About 4-hydroxy-5-(1-phenylpropyl)-2,2-dipropyl-3H-pyran-6-one

4-hydroxy-5-(1-phenylpropyl)-2,2-dipropyl-3H-pyran-6-one (PubChem CID 54684539) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 4-hydroxy-5-(1-phenylpropyl)-2,2-dipropyl-3H-pyran-6-one.

Molecular Properties

Compound Name4-hydroxy-5-(1-phenylpropyl)-2,2-dipropyl-3H-pyran-6-one
PubChem CID54684539
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name4-hydroxy-5-(1-phenylpropyl)-2,2-dipropyl-3H-pyran-6-one
SMILESCCCC1(CCC)CC(O)=C(C(CC)c2ccccc2)C(=O)O1
InChIInChI=1S/C20H28O3/c1-4-12-20(13-5-2)14-17(21)18(19(22)23-20)16(6-3)15-10-8-7-9-11-15/h7-11,16,21H,4-6,12-14H2,1-3H3
InChIKeyBPPJMSCSFHXLSY-UHFFFAOYSA-N
XLogP5.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Seratrodast
CID 2449
Linalyl phenylacetate
CID 251529
U-96988
CID 54686718
5,6,7,8,9,10-Hexahydro-4-hydroxy-3-(1-phenylpropyl)cycloocta[B]pyran-2-one
CID 54685311
Terpinyl cinnamate
CID 20838599
5-Ethyl-6-methyl-4-phenyl-3-cyclohexene-1-carboxylic acid
CID 24371
Seratrodast, (S)-
CID 73346713
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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(1-phenylpropyl)-2,2-dipropyl-3H-pyran-6-one?
The IUPAC name of 4-hydroxy-5-(1-phenylpropyl)-2,2-dipropyl-3H-pyran-6-one (CID 54684539) is 4-hydroxy-5-(1-phenylpropyl)-2,2-dipropyl-3H-pyran-6-one.
What is the SMILES notation for 4-hydroxy-5-(1-phenylpropyl)-2,2-dipropyl-3H-pyran-6-one?
The canonical SMILES for 4-hydroxy-5-(1-phenylpropyl)-2,2-dipropyl-3H-pyran-6-one is CCCC1(CCC)CC(O)=C(C(CC)c2ccccc2)C(=O)O1.
What is the InChIKey of 4-hydroxy-5-(1-phenylpropyl)-2,2-dipropyl-3H-pyran-6-one?
The InChIKey is BPPJMSCSFHXLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-4-12-20(13-5-2)14-17(21)18(19(22)23-20)16(6-3)15-10-8-7-9-11-15/h7-11,16,21H,4-6,12-14H2,1-3H3.
What are the key properties of 4-hydroxy-5-(1-phenylpropyl)-2,2-dipropyl-3H-pyran-6-one?
4-hydroxy-5-(1-phenylpropyl)-2,2-dipropyl-3H-pyran-6-one has a molecular weight of 316.44 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(1-phenylpropyl)-2,2-dipropyl-3H-pyran-6-one is sourced from PubChem (CID 54684539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).