1-[(3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-yl]ethanone

C11H14O2 — CID 12717493

IUPAC1-[(3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-yl]ethanone
SMILESCC(=O)C1=C(C)O[C@H]2C=CCC[C@@H]12
InChIInChI=1S/C11H14O2/c1-7(12)11-8(2)13-10-6-4-3-5-9(10)11/h4,6,9-10H,3,5H2,1-2H3/t9-,10+/m1/s1
InChIKeySIJFVZUHFKSSKW-ZJUUUORDSA-N
MW178.23 g/mol
LogP2.21
Rot. Bonds1

About 1-[(3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-yl]ethanone

1-[(3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-yl]ethanone (PubChem CID 12717493) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 1-[(3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-yl]ethanone
PubChem CID12717493
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name1-[(3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-yl]ethanone
SMILESCC(=O)C1=C(C)O[C@H]2C=CCC[C@@H]12
InChIInChI=1S/C11H14O2/c1-7(12)11-8(2)13-10-6-4-3-5-9(10)11/h4,6,9-10H,3,5H2,1-2H3/t9-,10+/m1/s1
InChIKeySIJFVZUHFKSSKW-ZJUUUORDSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.21
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-[(3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-yl]ethanone?
The IUPAC name of 1-[(3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-yl]ethanone (CID 12717493) is 1-[(3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-yl]ethanone.
What is the SMILES notation for 1-[(3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-yl]ethanone?
The canonical SMILES for 1-[(3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-yl]ethanone is CC(=O)C1=C(C)O[C@H]2C=CCC[C@@H]12.
What is the InChIKey of 1-[(3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-yl]ethanone?
The InChIKey is SIJFVZUHFKSSKW-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H14O2/c1-7(12)11-8(2)13-10-6-4-3-5-9(10)11/h4,6,9-10H,3,5H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of 1-[(3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-yl]ethanone?
1-[(3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-yl]ethanone has a molecular weight of 178.23 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-yl]ethanone is sourced from PubChem (CID 12717493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).