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

C24H30O3 — CID 54736205

IUPAC3-[cyclopropyl(phenyl)methyl]-11-ethyl-4-hydroxy-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one
SMILESCCC1CCCCCCc2c1oc(=O)c(C(c1ccccc1)C1CC1)c2O
InChIInChI=1S/C24H30O3/c1-2-16-10-6-3-4-9-13-19-22(25)21(24(26)27-23(16)19)20(18-14-15-18)17-11-7-5-8-12-17/h5,7-8,11-12,16,18,20,25H,2-4,6,9-10,13-15H2,1H3
InChIKeyLUYUQDXMYQYICI-UHFFFAOYSA-N
MW366.50 g/mol
LogP5.89
Rot. Bonds4

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

3-[cyclopropyl(phenyl)methyl]-11-ethyl-4-hydroxy-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one (PubChem CID 54736205) has the molecular formula C24H30O3 and a molecular weight of 366.50 g/mol. Its IUPAC name is 3-[cyclopropyl(phenyl)methyl]-11-ethyl-4-hydroxy-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one.

Molecular Properties

Compound Name3-[cyclopropyl(phenyl)methyl]-11-ethyl-4-hydroxy-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one
PubChem CID54736205
Molecular FormulaC24H30O3
Molecular Weight366.50 g/mol
Exact Mass366.22
IUPAC Name3-[cyclopropyl(phenyl)methyl]-11-ethyl-4-hydroxy-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one
SMILESCCC1CCCCCCc2c1oc(=O)c(C(c1ccccc1)C1CC1)c2O
InChIInChI=1S/C24H30O3/c1-2-16-10-6-3-4-9-13-19-22(25)21(24(26)27-23(16)19)20(18-14-15-18)17-11-7-5-8-12-17/h5,7-8,11-12,16,18,20,25H,2-4,6,9-10,13-15H2,1H3
InChIKeyLUYUQDXMYQYICI-UHFFFAOYSA-N
XLogP5.89
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(phenyl)methyl]-11-ethyl-4-hydroxy-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one?
The IUPAC name of 3-[cyclopropyl(phenyl)methyl]-11-ethyl-4-hydroxy-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one (CID 54736205) is 3-[cyclopropyl(phenyl)methyl]-11-ethyl-4-hydroxy-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one.
What is the SMILES notation for 3-[cyclopropyl(phenyl)methyl]-11-ethyl-4-hydroxy-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one?
The canonical SMILES for 3-[cyclopropyl(phenyl)methyl]-11-ethyl-4-hydroxy-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one is CCC1CCCCCCc2c1oc(=O)c(C(c1ccccc1)C1CC1)c2O.
What is the InChIKey of 3-[cyclopropyl(phenyl)methyl]-11-ethyl-4-hydroxy-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one?
The InChIKey is LUYUQDXMYQYICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O3/c1-2-16-10-6-3-4-9-13-19-22(25)21(24(26)27-23(16)19)20(18-14-15-18)17-11-7-5-8-12-17/h5,7-8,11-12,16,18,20,25H,2-4,6,9-10,13-15H2,1H3.
What are the key properties of 3-[cyclopropyl(phenyl)methyl]-11-ethyl-4-hydroxy-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one?
3-[cyclopropyl(phenyl)methyl]-11-ethyl-4-hydroxy-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one has a molecular weight of 366.50 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(phenyl)methyl]-11-ethyl-4-hydroxy-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one is sourced from PubChem (CID 54736205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).