1-[(3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl]ethanone

C13H18O2 — CID 135056132

IUPAC1-[(3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl]ethanone
SMILESC=C1CC=C(C(C)=O)C[C@]2(C)COC[C@H]12
InChIInChI=1S/C13H18O2/c1-9-4-5-11(10(2)14)6-13(3)8-15-7-12(9)13/h5,12H,1,4,6-8H2,2-3H3/t12-,13-/m1/s1
InChIKeyQLFRBAJTVAWLGI-CHWSQXEVSA-N
MW206.28 g/mol
LogP2.50
Rot. Bonds1

About 1-[(3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl]ethanone

1-[(3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl]ethanone (PubChem CID 135056132) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-[(3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl]ethanone
PubChem CID135056132
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1-[(3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl]ethanone
SMILESC=C1CC=C(C(C)=O)C[C@]2(C)COC[C@H]12
InChIInChI=1S/C13H18O2/c1-9-4-5-11(10(2)14)6-13(3)8-15-7-12(9)13/h5,12H,1,4,6-8H2,2-3H3/t12-,13-/m1/s1
InChIKeyQLFRBAJTVAWLGI-CHWSQXEVSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Phomophyllin A
CID 139589997
(3S,3aS,9aR,9bR)-3,6,9-trimethyl-3-(2-methylpropyl)-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
CID 101222503
(1S,5R)-1-(ethoxymethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
CID 127041223
(1S,4R,12R)-1,3,3,12-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,8-dien-7-one
CID 13878359
4,7,7,8b-Tetramethyl-1,2,8,8a-tetrahydrocyclopenta[e][1]benzofuran-5-one
CID 162815681
(3S,3aS,9aS,9bR)-3,3a,6,9-tetramethyl-4,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione
CID 162951228
1,3,3,12-Tetramethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,8-dien-7-one
CID 13878358
(4E,8R)-8-(1-methoxy-2-methylpropan-2-yl)-5-methylcyclonon-4-en-1-one
CID 134879223
methyl (3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate
CID 135055519
1-[(3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-yl]ethanone
CID 135055985
1-(8-Methylidene-1,3,3a,4,7,8a-hexahydrocyclohepta[c]furan-6-yl)ethanone
CID 139262195
1-(5-Methyl-8-methylidene-1,3,3a,4,7,8a-hexahydrocyclohepta[c]furan-6-yl)ethanone
CID 139262197

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl]ethanone?
The IUPAC name of 1-[(3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl]ethanone (CID 135056132) is 1-[(3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl]ethanone.
What is the SMILES notation for 1-[(3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl]ethanone?
The canonical SMILES for 1-[(3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl]ethanone is C=C1CC=C(C(C)=O)C[C@]2(C)COC[C@H]12.
What is the InChIKey of 1-[(3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl]ethanone?
The InChIKey is QLFRBAJTVAWLGI-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H18O2/c1-9-4-5-11(10(2)14)6-13(3)8-15-7-12(9)13/h5,12H,1,4,6-8H2,2-3H3/t12-,13-/m1/s1.
What are the key properties of 1-[(3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl]ethanone?
1-[(3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl]ethanone has a molecular weight of 206.28 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl]ethanone is sourced from PubChem (CID 135056132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).