3-benzhydryl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one

C24H24O3 — CID 54688884

IUPAC3-benzhydryl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESO=c1oc2c(c(O)c1C(c1ccccc1)c1ccccc1)CCCCCC2
InChIInChI=1S/C24H24O3/c25-23-19-15-9-1-2-10-16-20(19)27-24(26)22(23)21(17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-8,11-14,21,25H,1-2,9-10,15-16H2
InChIKeyPUBCUSNYSLHTMJ-UHFFFAOYSA-N
MW360.45 g/mol
LogP5.18
Rot. Bonds3

About 3-benzhydryl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one

3-benzhydryl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (PubChem CID 54688884) has the molecular formula C24H24O3 and a molecular weight of 360.45 g/mol. Its IUPAC name is 3-benzhydryl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.

Molecular Properties

Compound Name3-benzhydryl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
PubChem CID54688884
Molecular FormulaC24H24O3
Molecular Weight360.45 g/mol
Exact Mass360.17
IUPAC Name3-benzhydryl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESO=c1oc2c(c(O)c1C(c1ccccc1)c1ccccc1)CCCCCC2
InChIInChI=1S/C24H24O3/c25-23-19-15-9-1-2-10-16-20(19)27-24(26)22(23)21(17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-8,11-14,21,25H,1-2,9-10,15-16H2
InChIKeyPUBCUSNYSLHTMJ-UHFFFAOYSA-N
XLogP5.18
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.45
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The IUPAC name of 3-benzhydryl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (CID 54688884) is 3-benzhydryl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.
What is the SMILES notation for 3-benzhydryl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The canonical SMILES for 3-benzhydryl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is O=c1oc2c(c(O)c1C(c1ccccc1)c1ccccc1)CCCCCC2.
What is the InChIKey of 3-benzhydryl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The InChIKey is PUBCUSNYSLHTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O3/c25-23-19-15-9-1-2-10-16-20(19)27-24(26)22(23)21(17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-8,11-14,21,25H,1-2,9-10,15-16H2.
What are the key properties of 3-benzhydryl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
3-benzhydryl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one has a molecular weight of 360.45 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is sourced from PubChem (CID 54688884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).