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

C23H28O3 — CID 54691145

IUPAC3-[cyclopropyl(phenyl)methyl]-10-ethyl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESCCC1CCCCCc2c1oc(=O)c(C(c1ccccc1)C1CC1)c2O
InChIInChI=1S/C23H28O3/c1-2-15-9-5-4-8-12-18-21(24)20(23(25)26-22(15)18)19(17-13-14-17)16-10-6-3-7-11-16/h3,6-7,10-11,15,17,19,24H,2,4-5,8-9,12-14H2,1H3
InChIKeyQSLARCCVQZTAGD-UHFFFAOYSA-N
MW352.47 g/mol
LogP5.50
Rot. Bonds4

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

3-[cyclopropyl(phenyl)methyl]-10-ethyl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (PubChem CID 54691145) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is 3-[cyclopropyl(phenyl)methyl]-10-ethyl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.

Molecular Properties

Compound Name3-[cyclopropyl(phenyl)methyl]-10-ethyl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
PubChem CID54691145
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name3-[cyclopropyl(phenyl)methyl]-10-ethyl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESCCC1CCCCCc2c1oc(=O)c(C(c1ccccc1)C1CC1)c2O
InChIInChI=1S/C23H28O3/c1-2-15-9-5-4-8-12-18-21(24)20(23(25)26-22(15)18)19(17-13-14-17)16-10-6-3-7-11-16/h3,6-7,10-11,15,17,19,24H,2,4-5,8-9,12-14H2,1H3
InChIKeyQSLARCCVQZTAGD-UHFFFAOYSA-N
XLogP5.50
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 55.50
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]-10-ethyl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The IUPAC name of 3-[cyclopropyl(phenyl)methyl]-10-ethyl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (CID 54691145) is 3-[cyclopropyl(phenyl)methyl]-10-ethyl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.
What is the SMILES notation for 3-[cyclopropyl(phenyl)methyl]-10-ethyl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The canonical SMILES for 3-[cyclopropyl(phenyl)methyl]-10-ethyl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is CCC1CCCCCc2c1oc(=O)c(C(c1ccccc1)C1CC1)c2O.
What is the InChIKey of 3-[cyclopropyl(phenyl)methyl]-10-ethyl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The InChIKey is QSLARCCVQZTAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O3/c1-2-15-9-5-4-8-12-18-21(24)20(23(25)26-22(15)18)19(17-13-14-17)16-10-6-3-7-11-16/h3,6-7,10-11,15,17,19,24H,2,4-5,8-9,12-14H2,1H3.
What are the key properties of 3-[cyclopropyl(phenyl)methyl]-10-ethyl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
3-[cyclopropyl(phenyl)methyl]-10-ethyl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one has a molecular weight of 352.47 g/mol, XLogP of 5.50, 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]-10-ethyl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is sourced from PubChem (CID 54691145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).