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

C18H20O3 — CID 54688395

IUPAC3-benzyl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESO=c1oc2c(c(O)c1Cc1ccccc1)CCCCCC2
InChIInChI=1S/C18H20O3/c19-17-14-10-6-1-2-7-11-16(14)21-18(20)15(17)12-13-8-4-3-5-9-13/h3-5,8-9,19H,1-2,6-7,10-12H2
InChIKeyQWJMOXSHVWEFEX-UHFFFAOYSA-N
MW284.35 g/mol
LogP3.60
Rot. Bonds2

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

3-benzyl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (PubChem CID 54688395) has the molecular formula C18H20O3 and a molecular weight of 284.35 g/mol. Its IUPAC name is 3-benzyl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.

Molecular Properties

Compound Name3-benzyl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
PubChem CID54688395
Molecular FormulaC18H20O3
Molecular Weight284.35 g/mol
Exact Mass284.14
IUPAC Name3-benzyl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESO=c1oc2c(c(O)c1Cc1ccccc1)CCCCCC2
InChIInChI=1S/C18H20O3/c19-17-14-10-6-1-2-7-11-16(14)21-18(20)15(17)12-13-8-4-3-5-9-13/h3-5,8-9,19H,1-2,6-7,10-12H2
InChIKeyQWJMOXSHVWEFEX-UHFFFAOYSA-N
XLogP3.60
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The IUPAC name of 3-benzyl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (CID 54688395) is 3-benzyl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.
What is the SMILES notation for 3-benzyl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The canonical SMILES for 3-benzyl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is O=c1oc2c(c(O)c1Cc1ccccc1)CCCCCC2.
What is the InChIKey of 3-benzyl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The InChIKey is QWJMOXSHVWEFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c19-17-14-10-6-1-2-7-11-16(14)21-18(20)15(17)12-13-8-4-3-5-9-13/h3-5,8-9,19H,1-2,6-7,10-12H2.
What are the key properties of 3-benzyl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
3-benzyl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one has a molecular weight of 284.35 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is sourced from PubChem (CID 54688395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).