1-[(3aS,8aS)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-3-yl]ethanone

C12H18O2 — CID 135065949

IUPAC1-[(3aS,8aS)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-3-yl]ethanone
SMILESCC(=O)C1=C(C)O[C@H]2CCCCC[C@@H]12
InChIInChI=1S/C12H18O2/c1-8(13)12-9(2)14-11-7-5-3-4-6-10(11)12/h10-11H,3-7H2,1-2H3/t10-,11+/m1/s1
InChIKeyKWIFWCXXKLVASF-MNOVXSKESA-N
MW194.27 g/mol
LogP2.83
Rot. Bonds1

About 1-[(3aS,8aS)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-3-yl]ethanone

1-[(3aS,8aS)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-3-yl]ethanone (PubChem CID 135065949) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-[(3aS,8aS)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,8aS)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-3-yl]ethanone
PubChem CID135065949
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-[(3aS,8aS)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-3-yl]ethanone
SMILESCC(=O)C1=C(C)O[C@H]2CCCCC[C@@H]12
InChIInChI=1S/C12H18O2/c1-8(13)12-9(2)14-11-7-5-3-4-6-10(11)12/h10-11H,3-7H2,1-2H3/t10-,11+/m1/s1
InChIKeyKWIFWCXXKLVASF-MNOVXSKESA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3aS,6aS)-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl]ethanone
CID 93498835
1-[(3aS,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-yl]ethanone
CID 135080509
1-(5-Methyl-8-methylidene-1,3,3a,4,7,8a-hexahydrocyclohepta[c]furan-6-yl)ethanone
CID 139262197
1-(6-Methyl-8-methylidene-1,3,3a,4,7,8a-hexahydrocyclohepta[c]furan-5-yl)ethanone
CID 139262220
cis-3-Methoxy-2,4-dipropylcyclopent-2-en-1-one
CID 155294651
3-ethoxy-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-one
CID 10488062
6-Methyl-2,3,4,5,6,7-hexahydrocyclopenta[b]oxepin-8-one
CID 11355687
4-Ethyl-6-methyl-2,3,4,5,6,7-hexahydrocyclopenta[b]oxepin-8-one
CID 11435496
[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl] acetate
CID 16081786
(2R,3S)-2,3-dimethyl-2,3,5,6,7,8-hexahydrochromen-4-one
CID 21791399
3-Methoxy-2-octan-2-ylcyclopent-2-en-1-one
CID 170699645
3-Methoxy-2-(6-methylheptan-2-yl)cyclopent-2-en-1-one
CID 170699652

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,8aS)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-3-yl]ethanone?
The IUPAC name of 1-[(3aS,8aS)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-3-yl]ethanone (CID 135065949) is 1-[(3aS,8aS)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-3-yl]ethanone.
What is the SMILES notation for 1-[(3aS,8aS)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-3-yl]ethanone?
The canonical SMILES for 1-[(3aS,8aS)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-3-yl]ethanone is CC(=O)C1=C(C)O[C@H]2CCCCC[C@@H]12.
What is the InChIKey of 1-[(3aS,8aS)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-3-yl]ethanone?
The InChIKey is KWIFWCXXKLVASF-MNOVXSKESA-N. The full InChI is InChI=1S/C12H18O2/c1-8(13)12-9(2)14-11-7-5-3-4-6-10(11)12/h10-11H,3-7H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of 1-[(3aS,8aS)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-3-yl]ethanone?
1-[(3aS,8aS)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-3-yl]ethanone has a molecular weight of 194.27 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,8aS)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-3-yl]ethanone is sourced from PubChem (CID 135065949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).