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

C21H24O3 — CID 54688881

IUPAC3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESO=c1oc2c(c(O)c1C(c1ccccc1)C1CC1)CCCCCC2
InChIInChI=1S/C21H24O3/c22-20-16-10-6-1-2-7-11-17(16)24-21(23)19(20)18(15-12-13-15)14-8-4-3-5-9-14/h3-5,8-9,15,18,22H,1-2,6-7,10-13H2
InChIKeyJHWCZVFBDHIFSP-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.55
Rot. Bonds3

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

3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (PubChem CID 54688881) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.

Molecular Properties

Compound Name3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
PubChem CID54688881
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESO=c1oc2c(c(O)c1C(c1ccccc1)C1CC1)CCCCCC2
InChIInChI=1S/C21H24O3/c22-20-16-10-6-1-2-7-11-17(16)24-21(23)19(20)18(15-12-13-15)14-8-4-3-5-9-14/h3-5,8-9,15,18,22H,1-2,6-7,10-13H2
InChIKeyJHWCZVFBDHIFSP-UHFFFAOYSA-N
XLogP4.55
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.55
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-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The IUPAC name of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (CID 54688881) is 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.
What is the SMILES notation for 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The canonical SMILES for 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is O=c1oc2c(c(O)c1C(c1ccccc1)C1CC1)CCCCCC2.
What is the InChIKey of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The InChIKey is JHWCZVFBDHIFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c22-20-16-10-6-1-2-7-11-17(16)24-21(23)19(20)18(15-12-13-15)14-8-4-3-5-9-14/h3-5,8-9,15,18,22H,1-2,6-7,10-13H2.
What are the key properties of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one has a molecular weight of 324.42 g/mol, XLogP of 4.55, 3 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-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is sourced from PubChem (CID 54688881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).