3a-methyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one

C9H12O2 — CID 13094712

IUPAC3a-methyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one
SMILESCC12CC=CCC1C(=O)OC2
InChIInChI=1S/C9H12O2/c1-9-5-3-2-4-7(9)8(10)11-6-9/h2-3,7H,4-6H2,1H3
InChIKeyAXYKEJBJRZLLQO-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.52
Rot. Bonds

About 3a-methyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one

3a-methyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one (PubChem CID 13094712) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 3a-methyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name3a-methyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one
PubChem CID13094712
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name3a-methyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one
SMILESCC12CC=CCC1C(=O)OC2
InChIInChI=1S/C9H12O2/c1-9-5-3-2-4-7(9)8(10)11-6-9/h2-3,7H,4-6H2,1H3
InChIKeyAXYKEJBJRZLLQO-UHFFFAOYSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7aR)-3a-methyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one
CID 13094714
(3aS,7aS)-7a-methyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione
CID 95054967
3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one
CID 89303981
(3aS,7aS)-2-(4-bromophenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 6949403
(4bS,8aR)-4b-methyl-4,5,8,8a-tetrahydro-1H-fluoren-9-one
CID 134453128
3a-methyl-5-propyl-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one
CID 143875983
3-fluoro-4,4-dimethyloxolan-2-one
CID 102597202
3-amino-4,4-dimethyloxolan-2-one
CID 13247950
4,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-one
CID 130036798
(3aR,6aS,7S,9aS)-7-hydroxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one
CID 101257720
2-[2-(7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl)ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 3268771
7a-phenyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione
CID 12679904

Frequently Asked Questions

What is the IUPAC name of 3a-methyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one?
The IUPAC name of 3a-methyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one (CID 13094712) is 3a-methyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one.
What is the SMILES notation for 3a-methyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one?
The canonical SMILES for 3a-methyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one is CC12CC=CCC1C(=O)OC2.
What is the InChIKey of 3a-methyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one?
The InChIKey is AXYKEJBJRZLLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-9-5-3-2-4-7(9)8(10)11-6-9/h2-3,7H,4-6H2,1H3.
What are the key properties of 3a-methyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one?
3a-methyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one has a molecular weight of 152.19 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-methyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one is sourced from PubChem (CID 13094712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).