(3S,3aR,7aS)-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one

C9H12O2 — CID 101160107

IUPAC(3S,3aR,7aS)-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESC[C@@H]1OC(=O)[C@H]2CCC=C[C@@H]12
InChIInChI=1S/C9H12O2/c1-6-7-4-2-3-5-8(7)9(10)11-6/h2,4,6-8H,3,5H2,1H3/t6-,7-,8-/m0/s1
InChIKeyPSPYYERSVRDCAQ-FXQIFTODSA-N
MW152.19 g/mol
LogP1.51
Rot. Bonds

About (3S,3aR,7aS)-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one

(3S,3aR,7aS)-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 101160107) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (3S,3aR,7aS)-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S,3aR,7aS)-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID101160107
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(3S,3aR,7aS)-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESC[C@@H]1OC(=O)[C@H]2CCC=C[C@@H]12
InChIInChI=1S/C9H12O2/c1-6-7-4-2-3-5-8(7)9(10)11-6/h2,4,6-8H,3,5H2,1H3/t6-,7-,8-/m0/s1
InChIKeyPSPYYERSVRDCAQ-FXQIFTODSA-N
XLogP1.51
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 ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,3aR,7aS)-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one with MolForge

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Related Compounds

(1R,3aS,4R,7aS)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid
CID 130921475
(1S,3aS,4R,7aS)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid
CID 131142747
methyl (1R,3aR,4S,7aR)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 14043053
[(1R,4Z,6S,7S,10R)-10-acetyloxy-9-oxo-8-oxabicyclo[5.2.1]dec-4-en-6-yl] acetate
CID 12966557
(3aS,7aS)-3-propan-2-ylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-one
CID 101022900
(3aS,4aR,8aR,8bS)-2,3,3a,4a,5,6,8a,8b-octahydro-1H-cyclopenta[a]inden-4-one
CID 95565312
(4aS,7R,10aR)-7-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[8]annulen-10-one
CID 177479151
(3aS,7aS)-2,3,3a,6,7,7a-hexahydroisoindol-1-one
CID 55300299
(3S,3aS,6aS)-3-methyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one
CID 11159357
7,8-dimethylbicyclo[4.2.0]oct-2-ene
CID 58852239
3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;toluene
CID 159007944
(1S,2R,5R,6S,7R)-5-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 14134914

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aS)-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3S,3aR,7aS)-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 101160107) is (3S,3aR,7aS)-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S,3aR,7aS)-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3S,3aR,7aS)-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one is C[C@@H]1OC(=O)[C@H]2CCC=C[C@@H]12.
What is the InChIKey of (3S,3aR,7aS)-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is PSPYYERSVRDCAQ-FXQIFTODSA-N. The full InChI is InChI=1S/C9H12O2/c1-6-7-4-2-3-5-8(7)9(10)11-6/h2,4,6-8H,3,5H2,1H3/t6-,7-,8-/m0/s1.
What are the key properties of (3S,3aR,7aS)-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
(3S,3aR,7aS)-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 152.19 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aS)-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 101160107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).