1-[(3aS,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-yl]ethanone

C11H16O2 — CID 135080509

IUPAC1-[(3aS,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-yl]ethanone
SMILESCC(=O)C1=C(C)O[C@H]2CCCC[C@@H]12
InChIInChI=1S/C11H16O2/c1-7(12)11-8(2)13-10-6-4-3-5-9(10)11/h9-10H,3-6H2,1-2H3/t9-,10+/m1/s1
InChIKeyYKTNUPBVEUXAJK-ZJUUUORDSA-N
MW180.25 g/mol
LogP2.44
Rot. Bonds1

About 1-[(3aS,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-yl]ethanone

1-[(3aS,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-yl]ethanone (PubChem CID 135080509) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-[(3aS,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-yl]ethanone
PubChem CID135080509
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-[(3aS,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-yl]ethanone
SMILESCC(=O)C1=C(C)O[C@H]2CCCC[C@@H]12
InChIInChI=1S/C11H16O2/c1-7(12)11-8(2)13-10-6-4-3-5-9(10)11/h9-10H,3-6H2,1-2H3/t9-,10+/m1/s1
InChIKeyYKTNUPBVEUXAJK-ZJUUUORDSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(3aS,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-yl]ethanone with MolForge

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Related Compounds

3,3-Dimethyl-2,4,5a,6,7,8,9,9a-octahydrodibenzofuran-1-one
CID 2732728
(6S)-6-hexyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 25223926
(6S)-6-propyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 135055622
2,3,3-Trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
CID 15618513
[(1R,2S)-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] acetate
CID 10856746
3-Ethyl-6,6-dimethyl-3,5,6,7-tetrahydro-1-benzofuran-4(2h)-one
CID 14509549
3,6,6-Trimethyl-3,5,6,7-tetrahydro-1-benzo-furan-4(2h)-one
CID 15618904
(6R)-6-butyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 45098774
1-[(3aS,6aS)-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl]ethanone
CID 93498835
2-(2-cyclohexyl-2-oxoethyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 101224910
(2R,5S)-2-methyl-5-propyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 102472313
2-butyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 132536555

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-yl]ethanone?
The IUPAC name of 1-[(3aS,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-yl]ethanone (CID 135080509) is 1-[(3aS,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-yl]ethanone.
What is the SMILES notation for 1-[(3aS,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-yl]ethanone?
The canonical SMILES for 1-[(3aS,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-yl]ethanone is CC(=O)C1=C(C)O[C@H]2CCCC[C@@H]12.
What is the InChIKey of 1-[(3aS,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-yl]ethanone?
The InChIKey is YKTNUPBVEUXAJK-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H16O2/c1-7(12)11-8(2)13-10-6-4-3-5-9(10)11/h9-10H,3-6H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of 1-[(3aS,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-yl]ethanone?
1-[(3aS,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-yl]ethanone has a molecular weight of 180.25 g/mol, XLogP of 2.44, 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,4,5,6,7,7a-hexahydro-1-benzofuran-3-yl]ethanone is sourced from PubChem (CID 135080509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).