4-hydroxy-3-(1-phenylpropyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one

C17H20O3 — CID 54690706

IUPAC4-hydroxy-3-(1-phenylpropyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one
SMILESCCC(C1=C(O)C2CCCC2OC1=O)c1ccccc1
InChIInChI=1S/C17H20O3/c1-2-12(11-7-4-3-5-8-11)15-16(18)13-9-6-10-14(13)20-17(15)19/h3-5,7-8,12-14,18H,2,6,9-10H2,1H3
InChIKeyLFDLONPWFLKEJP-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.72
Rot. Bonds3

About 4-hydroxy-3-(1-phenylpropyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one

4-hydroxy-3-(1-phenylpropyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one (PubChem CID 54690706) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-hydroxy-3-(1-phenylpropyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(1-phenylpropyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one
PubChem CID54690706
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name4-hydroxy-3-(1-phenylpropyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one
SMILESCCC(C1=C(O)C2CCCC2OC1=O)c1ccccc1
InChIInChI=1S/C17H20O3/c1-2-12(11-7-4-3-5-8-11)15-16(18)13-9-6-10-14(13)20-17(15)19/h3-5,7-8,12-14,18H,2,6,9-10H2,1H3
InChIKeyLFDLONPWFLKEJP-UHFFFAOYSA-N
XLogP3.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

U-96988
CID 54686718
Hhpp-cpo
CID 54684772
5,6,7,8,9,10-Hexahydro-4-hydroxy-3-(1-phenylpropyl)cycloocta[B]pyran-2-one
CID 54685311
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
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
6,7,8,9-Tetrahydro-4-hydroxy-3-(1-phenylpropyl)cyclohepta[B]pyran-2-one
CID 54708746
4-hydroxy-3-(1-phenylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyran-2-one
CID 54680835
4-hydroxy-3-(1-phenylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one
CID 54680844

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(1-phenylpropyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one?
The IUPAC name of 4-hydroxy-3-(1-phenylpropyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one (CID 54690706) is 4-hydroxy-3-(1-phenylpropyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one.
What is the SMILES notation for 4-hydroxy-3-(1-phenylpropyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one?
The canonical SMILES for 4-hydroxy-3-(1-phenylpropyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one is CCC(C1=C(O)C2CCCC2OC1=O)c1ccccc1.
What is the InChIKey of 4-hydroxy-3-(1-phenylpropyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one?
The InChIKey is LFDLONPWFLKEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-2-12(11-7-4-3-5-8-11)15-16(18)13-9-6-10-14(13)20-17(15)19/h3-5,7-8,12-14,18H,2,6,9-10H2,1H3.
What are the key properties of 4-hydroxy-3-(1-phenylpropyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one?
4-hydroxy-3-(1-phenylpropyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one has a molecular weight of 272.34 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(1-phenylpropyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one is sourced from PubChem (CID 54690706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).