1,3a,5,6,7,8b-hexahydrocyclopenta[b][1]benzofuran-8-one

C11H12O2 — CID 10997573

IUPAC1,3a,5,6,7,8b-hexahydrocyclopenta[b][1]benzofuran-8-one
SMILESO=C1CCCC2=C1C1CC=CC1O2
InChIInChI=1S/C11H12O2/c12-8-4-2-6-10-11(8)7-3-1-5-9(7)13-10/h1,5,7,9H,2-4,6H2
InChIKeyORONAFKDVVSVOZ-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.97
Rot. Bonds

About 1,3a,5,6,7,8b-hexahydrocyclopenta[b][1]benzofuran-8-one

1,3a,5,6,7,8b-hexahydrocyclopenta[b][1]benzofuran-8-one (PubChem CID 10997573) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 1,3a,5,6,7,8b-hexahydrocyclopenta[b][1]benzofuran-8-one.

Molecular Properties

Compound Name1,3a,5,6,7,8b-hexahydrocyclopenta[b][1]benzofuran-8-one
PubChem CID10997573
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name1,3a,5,6,7,8b-hexahydrocyclopenta[b][1]benzofuran-8-one
SMILESO=C1CCCC2=C1C1CC=CC1O2
InChIInChI=1S/C11H12O2/c12-8-4-2-6-10-11(8)7-3-1-5-9(7)13-10/h1,5,7,9H,2-4,6H2
InChIKeyORONAFKDVVSVOZ-UHFFFAOYSA-N
XLogP1.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3a,5,6,7,8b-hexahydrocyclopenta[b][1]benzofuran-8-one?
The IUPAC name of 1,3a,5,6,7,8b-hexahydrocyclopenta[b][1]benzofuran-8-one (CID 10997573) is 1,3a,5,6,7,8b-hexahydrocyclopenta[b][1]benzofuran-8-one.
What is the SMILES notation for 1,3a,5,6,7,8b-hexahydrocyclopenta[b][1]benzofuran-8-one?
The canonical SMILES for 1,3a,5,6,7,8b-hexahydrocyclopenta[b][1]benzofuran-8-one is O=C1CCCC2=C1C1CC=CC1O2.
What is the InChIKey of 1,3a,5,6,7,8b-hexahydrocyclopenta[b][1]benzofuran-8-one?
The InChIKey is ORONAFKDVVSVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c12-8-4-2-6-10-11(8)7-3-1-5-9(7)13-10/h1,5,7,9H,2-4,6H2.
What are the key properties of 1,3a,5,6,7,8b-hexahydrocyclopenta[b][1]benzofuran-8-one?
1,3a,5,6,7,8b-hexahydrocyclopenta[b][1]benzofuran-8-one has a molecular weight of 176.21 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3a,5,6,7,8b-hexahydrocyclopenta[b][1]benzofuran-8-one is sourced from PubChem (CID 10997573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).