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

C21H26O3 — CID 54728393

IUPAC4-hydroxy-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one
SMILESCCC(c1ccccc1)c1c(O)c2c(oc1=O)CCCCCCC2
InChIInChI=1S/C21H26O3/c1-2-16(15-11-7-6-8-12-15)19-20(22)17-13-9-4-3-5-10-14-18(17)24-21(19)23/h6-8,11-12,16,22H,2-5,9-10,13-14H2,1H3
InChIKeyUMPZHMBRNGYJAP-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.94
Rot. Bonds3

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

4-hydroxy-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one (PubChem CID 54728393) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 4-hydroxy-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one
PubChem CID54728393
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name4-hydroxy-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one
SMILESCCC(c1ccccc1)c1c(O)c2c(oc1=O)CCCCCCC2
InChIInChI=1S/C21H26O3/c1-2-16(15-11-7-6-8-12-15)19-20(22)17-13-9-4-3-5-10-14-18(17)24-21(19)23/h6-8,11-12,16,22H,2-5,9-10,13-14H2,1H3
InChIKeyUMPZHMBRNGYJAP-UHFFFAOYSA-N
XLogP4.94
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one?
The IUPAC name of 4-hydroxy-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one (CID 54728393) is 4-hydroxy-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one.
What is the SMILES notation for 4-hydroxy-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one?
The canonical SMILES for 4-hydroxy-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one is CCC(c1ccccc1)c1c(O)c2c(oc1=O)CCCCCCC2.
What is the InChIKey of 4-hydroxy-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one?
The InChIKey is UMPZHMBRNGYJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-2-16(15-11-7-6-8-12-15)19-20(22)17-13-9-4-3-5-10-14-18(17)24-21(19)23/h6-8,11-12,16,22H,2-5,9-10,13-14H2,1H3.
What are the key properties of 4-hydroxy-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one?
4-hydroxy-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one has a molecular weight of 326.44 g/mol, XLogP of 4.94, 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)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one is sourced from PubChem (CID 54728393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).