4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one

C20H24O3 — CID 54684772

IUPAC4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESCCC(c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C20H24O3/c1-2-15(14-10-6-5-7-11-14)18-19(21)16-12-8-3-4-9-13-17(16)23-20(18)22/h5-7,10-11,15,21H,2-4,8-9,12-13H2,1H3
InChIKeyUXCLJNSXDNCIIT-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.55
Rot. Bonds3

About 4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one

4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (PubChem CID 54684772) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
PubChem CID54684772
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESCCC(c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C20H24O3/c1-2-15(14-10-6-5-7-11-14)18-19(21)16-12-8-3-4-9-13-17(16)23-20(18)22/h5-7,10-11,15,21H,2-4,8-9,12-13H2,1H3
InChIKeyUXCLJNSXDNCIIT-UHFFFAOYSA-N
XLogP4.55
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The IUPAC name of 4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (CID 54684772) is 4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.
What is the SMILES notation for 4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The canonical SMILES for 4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is CCC(c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2.
What is the InChIKey of 4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The InChIKey is UXCLJNSXDNCIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-2-15(14-10-6-5-7-11-14)18-19(21)16-12-8-3-4-9-13-17(16)23-20(18)22/h5-7,10-11,15,21H,2-4,8-9,12-13H2,1H3.
What are the key properties of 4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one has a molecular weight of 312.41 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 4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is sourced from PubChem (CID 54684772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).