3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-propyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one

C24H30O3 — CID 54691146

IUPAC3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-propyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESCCCC1CCCCCc2c1oc(=O)c(C(c1ccccc1)C1CC1)c2O
InChIInChI=1S/C24H30O3/c1-2-9-18-12-7-4-8-13-19-22(25)21(24(26)27-23(18)19)20(17-14-15-17)16-10-5-3-6-11-16/h3,5-6,10-11,17-18,20,25H,2,4,7-9,12-15H2,1H3
InChIKeyIPOIPCHFWMMVRR-UHFFFAOYSA-N
MW366.50 g/mol
LogP5.89
Rot. Bonds5

About 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-propyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one

3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-propyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (PubChem CID 54691146) has the molecular formula C24H30O3 and a molecular weight of 366.50 g/mol. Its IUPAC name is 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-propyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.

Molecular Properties

Compound Name3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-propyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
PubChem CID54691146
Molecular FormulaC24H30O3
Molecular Weight366.50 g/mol
Exact Mass366.22
IUPAC Name3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-propyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESCCCC1CCCCCc2c1oc(=O)c(C(c1ccccc1)C1CC1)c2O
InChIInChI=1S/C24H30O3/c1-2-9-18-12-7-4-8-13-19-22(25)21(24(26)27-23(18)19)20(17-14-15-17)16-10-5-3-6-11-16/h3,5-6,10-11,17-18,20,25H,2,4,7-9,12-15H2,1H3
InChIKeyIPOIPCHFWMMVRR-UHFFFAOYSA-N
XLogP5.89
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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]-4-hydroxy-10-propyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The IUPAC name of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-propyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (CID 54691146) is 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-propyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.
What is the SMILES notation for 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-propyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The canonical SMILES for 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-propyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is CCCC1CCCCCc2c1oc(=O)c(C(c1ccccc1)C1CC1)c2O.
What is the InChIKey of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-propyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The InChIKey is IPOIPCHFWMMVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O3/c1-2-9-18-12-7-4-8-13-19-22(25)21(24(26)27-23(18)19)20(17-14-15-17)16-10-5-3-6-11-16/h3,5-6,10-11,17-18,20,25H,2,4,7-9,12-15H2,1H3.
What are the key properties of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-propyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-propyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one has a molecular weight of 366.50 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-propyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is sourced from PubChem (CID 54691146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).