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

C28H32O3 — CID 54728724

IUPAC11-benzyl-4-hydroxy-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one
SMILESCCC(c1ccccc1)c1c(O)c2c(oc1=O)C(Cc1ccccc1)CCCCCC2
InChIInChI=1S/C28H32O3/c1-2-23(21-15-10-6-11-16-21)25-26(29)24-18-12-4-3-9-17-22(27(24)31-28(25)30)19-20-13-7-5-8-14-20/h5-8,10-11,13-16,22-23,29H,2-4,9,12,17-19H2,1H3
InChIKeyQEYQUQCTTUQQLK-UHFFFAOYSA-N
MW416.56 g/mol
LogP6.72
Rot. Bonds5

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

11-benzyl-4-hydroxy-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one (PubChem CID 54728724) has the molecular formula C28H32O3 and a molecular weight of 416.56 g/mol. Its IUPAC name is 11-benzyl-4-hydroxy-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one.

Molecular Properties

Compound Name11-benzyl-4-hydroxy-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one
PubChem CID54728724
Molecular FormulaC28H32O3
Molecular Weight416.56 g/mol
Exact Mass416.24
IUPAC Name11-benzyl-4-hydroxy-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one
SMILESCCC(c1ccccc1)c1c(O)c2c(oc1=O)C(Cc1ccccc1)CCCCCC2
InChIInChI=1S/C28H32O3/c1-2-23(21-15-10-6-11-16-21)25-26(29)24-18-12-4-3-9-17-22(27(24)31-28(25)30)19-20-13-7-5-8-14-20/h5-8,10-11,13-16,22-23,29H,2-4,9,12,17-19H2,1H3
InChIKeyQEYQUQCTTUQQLK-UHFFFAOYSA-N
XLogP6.72
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-4-hydroxy-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one?
The IUPAC name of 11-benzyl-4-hydroxy-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one (CID 54728724) is 11-benzyl-4-hydroxy-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one.
What is the SMILES notation for 11-benzyl-4-hydroxy-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one?
The canonical SMILES for 11-benzyl-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)C(Cc1ccccc1)CCCCCC2.
What is the InChIKey of 11-benzyl-4-hydroxy-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one?
The InChIKey is QEYQUQCTTUQQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O3/c1-2-23(21-15-10-6-11-16-21)25-26(29)24-18-12-4-3-9-17-22(27(24)31-28(25)30)19-20-13-7-5-8-14-20/h5-8,10-11,13-16,22-23,29H,2-4,9,12,17-19H2,1H3.
What are the key properties of 11-benzyl-4-hydroxy-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one?
11-benzyl-4-hydroxy-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one has a molecular weight of 416.56 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-4-hydroxy-3-(1-phenylpropyl)-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one is sourced from PubChem (CID 54728724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).