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

C11H18O2 — CID 164680565

IUPAC1-[(2R,3R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]ethanone
SMILESCC(=O)[C@@H]1C2CCCCC2O[C@@H]1C
InChIInChI=1S/C11H18O2/c1-7(12)11-8(2)13-10-6-4-3-5-9(10)11/h8-11H,3-6H2,1-2H3/t8-,9?,10?,11+/m1/s1
InChIKeyNQEHYCXOSWZCSG-SFXRXQKFSA-N
MW182.26 g/mol
LogP2.17
Rot. Bonds1

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

1-[(2R,3R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]ethanone (PubChem CID 164680565) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 1-[(2R,3R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]ethanone
PubChem CID164680565
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name1-[(2R,3R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]ethanone
SMILESCC(=O)[C@@H]1C2CCCCC2O[C@@H]1C
InChIInChI=1S/C11H18O2/c1-7(12)11-8(2)13-10-6-4-3-5-9(10)11/h8-11H,3-6H2,1-2H3/t8-,9?,10?,11+/m1/s1
InChIKeyNQEHYCXOSWZCSG-SFXRXQKFSA-N
XLogP2.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]ethanone?
The IUPAC name of 1-[(2R,3R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]ethanone (CID 164680565) is 1-[(2R,3R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]ethanone.
What is the SMILES notation for 1-[(2R,3R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]ethanone?
The canonical SMILES for 1-[(2R,3R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]ethanone is CC(=O)[C@@H]1C2CCCCC2O[C@@H]1C.
What is the InChIKey of 1-[(2R,3R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]ethanone?
The InChIKey is NQEHYCXOSWZCSG-SFXRXQKFSA-N. The full InChI is InChI=1S/C11H18O2/c1-7(12)11-8(2)13-10-6-4-3-5-9(10)11/h8-11H,3-6H2,1-2H3/t8-,9?,10?,11+/m1/s1.
What are the key properties of 1-[(2R,3R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]ethanone?
1-[(2R,3R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]ethanone has a molecular weight of 182.26 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]ethanone is sourced from PubChem (CID 164680565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).