4-hydroxy-11-methyl-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one

C22H28O3 — CID 54730048

IUPAC4-hydroxy-11-methyl-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one
SMILESCCC(c1ccccc1)c1c(O)c2c(oc1=O)C(C)CCCCCC2
InChIInChI=1S/C22H28O3/c1-3-17(16-12-8-6-9-13-16)19-20(23)18-14-10-5-4-7-11-15(2)21(18)25-22(19)24/h6,8-9,12-13,15,17,23H,3-5,7,10-11,14H2,1-2H3
InChIKeyURKLLKTVBBRRMX-UHFFFAOYSA-N
MW340.46 g/mol
LogP5.50
Rot. Bonds3

About 4-hydroxy-11-methyl-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one

4-hydroxy-11-methyl-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one (PubChem CID 54730048) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is 4-hydroxy-11-methyl-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-11-methyl-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one
PubChem CID54730048
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name4-hydroxy-11-methyl-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one
SMILESCCC(c1ccccc1)c1c(O)c2c(oc1=O)C(C)CCCCCC2
InChIInChI=1S/C22H28O3/c1-3-17(16-12-8-6-9-13-16)19-20(23)18-14-10-5-4-7-11-15(2)21(18)25-22(19)24/h6,8-9,12-13,15,17,23H,3-5,7,10-11,14H2,1-2H3
InChIKeyURKLLKTVBBRRMX-UHFFFAOYSA-N
XLogP5.50
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-11-methyl-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one?
The IUPAC name of 4-hydroxy-11-methyl-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one (CID 54730048) is 4-hydroxy-11-methyl-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one.
What is the SMILES notation for 4-hydroxy-11-methyl-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one?
The canonical SMILES for 4-hydroxy-11-methyl-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one is CCC(c1ccccc1)c1c(O)c2c(oc1=O)C(C)CCCCCC2.
What is the InChIKey of 4-hydroxy-11-methyl-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one?
The InChIKey is URKLLKTVBBRRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-3-17(16-12-8-6-9-13-16)19-20(23)18-14-10-5-4-7-11-15(2)21(18)25-22(19)24/h6,8-9,12-13,15,17,23H,3-5,7,10-11,14H2,1-2H3.
What are the key properties of 4-hydroxy-11-methyl-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one?
4-hydroxy-11-methyl-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one has a molecular weight of 340.46 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-11-methyl-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one is sourced from PubChem (CID 54730048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).