1,2,3a,6,7,8b-hexahydrocyclopenta[e][1]benzofuran-8-one

C11H12O2 — CID 90777302

IUPAC1,2,3a,6,7,8b-hexahydrocyclopenta[e][1]benzofuran-8-one
SMILESO=C1CCC2=C1C1CCOC1C=C2
InChIInChI=1S/C11H12O2/c12-9-3-1-7-2-4-10-8(11(7)9)5-6-13-10/h2,4,8,10H,1,3,5-6H2
InChIKeyXPXNPPLKVHRLRZ-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.62
Rot. Bonds

About 1,2,3a,6,7,8b-hexahydrocyclopenta[e][1]benzofuran-8-one

1,2,3a,6,7,8b-hexahydrocyclopenta[e][1]benzofuran-8-one (PubChem CID 90777302) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 1,2,3a,6,7,8b-hexahydrocyclopenta[e][1]benzofuran-8-one.

Molecular Properties

Compound Name1,2,3a,6,7,8b-hexahydrocyclopenta[e][1]benzofuran-8-one
PubChem CID90777302
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name1,2,3a,6,7,8b-hexahydrocyclopenta[e][1]benzofuran-8-one
SMILESO=C1CCC2=C1C1CCOC1C=C2
InChIInChI=1S/C11H12O2/c12-9-3-1-7-2-4-10-8(11(7)9)5-6-13-10/h2,4,8,10H,1,3,5-6H2
InChIKeyXPXNPPLKVHRLRZ-UHFFFAOYSA-N
XLogP1.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,2,3a,6,7,8b-hexahydrocyclopenta[e][1]benzofuran-8-one with MolForge

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Related Compounds

3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one
CID 123773595
(3S,6aS)-3-cyclohexyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 49817426
(3aS,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one
CID 101395709
3-But-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 135023427
(3R,6aR)-3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 135042519
(3E,3aR,7aR)-7a-methyl-3-[(E)-non-2-enylidene]-3a,4-dihydro-1-benzofuran-5-one
CID 138982312
6,6-dimethyl-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one
CID 10679719
1,3-Bis(oxolan-3-yl)inden-2-one
CID 122552695
3-butyl-3a,4-dihydro-3H-2-benzofuran-1-one
CID 141111060
6-Methoxy-2,3,6,7-tetrahydroinden-1-one
CID 164112559
6-methyl-3-methylidene-6,7-dihydro-5H-1-benzofuran-4-one
CID 10975818
1,3a,5,6,7,8b-Hexahydrocyclopenta[b][1]benzofuran-8-one
CID 10997573

Frequently Asked Questions

What is the IUPAC name of 1,2,3a,6,7,8b-hexahydrocyclopenta[e][1]benzofuran-8-one?
The IUPAC name of 1,2,3a,6,7,8b-hexahydrocyclopenta[e][1]benzofuran-8-one (CID 90777302) is 1,2,3a,6,7,8b-hexahydrocyclopenta[e][1]benzofuran-8-one.
What is the SMILES notation for 1,2,3a,6,7,8b-hexahydrocyclopenta[e][1]benzofuran-8-one?
The canonical SMILES for 1,2,3a,6,7,8b-hexahydrocyclopenta[e][1]benzofuran-8-one is O=C1CCC2=C1C1CCOC1C=C2.
What is the InChIKey of 1,2,3a,6,7,8b-hexahydrocyclopenta[e][1]benzofuran-8-one?
The InChIKey is XPXNPPLKVHRLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c12-9-3-1-7-2-4-10-8(11(7)9)5-6-13-10/h2,4,8,10H,1,3,5-6H2.
What are the key properties of 1,2,3a,6,7,8b-hexahydrocyclopenta[e][1]benzofuran-8-one?
1,2,3a,6,7,8b-hexahydrocyclopenta[e][1]benzofuran-8-one has a molecular weight of 176.22 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3a,6,7,8b-hexahydrocyclopenta[e][1]benzofuran-8-one is sourced from PubChem (CID 90777302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).