(3aS,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one

C13H16O2 — CID 101395709

IUPAC(3aS,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one
SMILESCC1(C)CC(=O)C2=C(C1)O[C@H]1C=CC[C@@H]21
InChIInChI=1S/C13H16O2/c1-13(2)6-9(14)12-8-4-3-5-10(8)15-11(12)7-13/h3,5,8,10H,4,6-7H2,1-2H3/t8-,10+/m1/s1
InChIKeyMFFTZSRRGVWFEI-SCZZXKLOSA-N
MW204.27 g/mol
LogP2.60
Rot. Bonds

About (3aS,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one

(3aS,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one (PubChem CID 101395709) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (3aS,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one.

Molecular Properties

Compound Name(3aS,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one
PubChem CID101395709
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(3aS,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one
SMILESCC1(C)CC(=O)C2=C(C1)O[C@H]1C=CC[C@@H]21
InChIInChI=1S/C13H16O2/c1-13(2)6-9(14)12-8-4-3-5-10(8)15-11(12)7-13/h3,5,8,10H,4,6-7H2,1-2H3/t8-,10+/m1/s1
InChIKeyMFFTZSRRGVWFEI-SCZZXKLOSA-N
XLogP2.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one with MolForge

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Launch Full Analysis

Related Compounds

2-Fluoro-8-methoxy-6,6-dimethyl-4a,9,10,11b-tetrahydronaphtho[3,2-b][1]benzofuran-11-one
CID 135211468
(5aS,9aS)-3,3-dimethyl-2,4,5a,8,9,9a-hexahydrodibenzofuran-1-one
CID 10082122
6,6-Dimethyl-2-vinyl-2,3,4,5,6,7-hexahydrobenzo[b]furan-4-one
CID 12717494
(2R,3S)-3-propan-2-yl-2-[(E)-prop-1-enyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one
CID 44516376
(2S,3R)-3-propan-2-yl-2-[(E)-prop-1-enyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one
CID 135041369
6,6-dimethyl-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one
CID 10679719
1(2H)-Dibenzofuranone, 3,4,5a,8,9,9a-hexahydro-3,3-dimethyl-
CID 10798872
3,3-Dimethyl-3,4,5a,6,7,8-hexahydrodibenzo[b,d]furan-1(2H)-one
CID 13296809
2-[(E)-prop-1-enyl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 13720822
2,6,6-trimethyl-2-prop-1-en-2-yl-5,7-dihydro-3H-1-benzofuran-4-one
CID 15448215
1,2,3a,6,7,8b-Hexahydrocyclopenta[e][1]benzofuran-8-one
CID 90777302
6,6-Dimethyl-2-prop-1-en-2-yl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 142730236

Frequently Asked Questions

What is the IUPAC name of (3aS,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one?
The IUPAC name of (3aS,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one (CID 101395709) is (3aS,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one.
What is the SMILES notation for (3aS,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one?
The canonical SMILES for (3aS,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one is CC1(C)CC(=O)C2=C(C1)O[C@H]1C=CC[C@@H]21.
What is the InChIKey of (3aS,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one?
The InChIKey is MFFTZSRRGVWFEI-SCZZXKLOSA-N. The full InChI is InChI=1S/C13H16O2/c1-13(2)6-9(14)12-8-4-3-5-10(8)15-11(12)7-13/h3,5,8,10H,4,6-7H2,1-2H3/t8-,10+/m1/s1.
What are the key properties of (3aS,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one?
(3aS,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one has a molecular weight of 204.27 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one is sourced from PubChem (CID 101395709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).