1-[(3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-yl]ethanone

C13H18O2 — CID 135055985

IUPAC1-[(3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-yl]ethanone
SMILESC=C1CC(C(C)=O)=CC[C@]2(C)COC[C@H]12
InChIInChI=1S/C13H18O2/c1-9-6-11(10(2)14)4-5-13(3)8-15-7-12(9)13/h4,12H,1,5-8H2,2-3H3/t12-,13-/m1/s1
InChIKeySRJIYDCLQZAEFI-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-6-yl]ethanone

1-[(3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-yl]ethanone (PubChem CID 135055985) 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-6-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-yl]ethanone
PubChem CID135055985
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-6-yl]ethanone
SMILESC=C1CC(C(C)=O)=CC[C@]2(C)COC[C@H]12
InChIInChI=1S/C13H18O2/c1-9-6-11(10(2)14)4-5-13(3)8-15-7-12(9)13/h4,12H,1,5-8H2,2-3H3/t12-,13-/m1/s1
InChIKeySRJIYDCLQZAEFI-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'}

Analyze 1-[(3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Leukomisin
CID 167683
3,6,9-Trimethyl-3,3A,4,5,9A,9B-Hexahydroazuleno(4,5-B)Furan-2,7-Dione
CID 291264
(3S,3aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 16760094
(3S,9aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 102056196
Achillin
CID 442139
(3S,3aS,9aR,9bR)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 716109
(3R,3aR,7S,8aS)-3,7-dimethyl-3a,7,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,6-dione
CID 122182499
(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
(3S,3aS,9aS,9bS)-3,6,9,9a-tetramethyl-3a,4,5,6,6a,9b-hexahydro-3H-azuleno[4,5-b]furan-2,7-dione
CID 44460695
(1S,5R)-1-(ethoxymethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
CID 127041223
(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
(3S,3aS,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 6604628

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-6-yl]ethanone?
The IUPAC name of 1-[(3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-yl]ethanone (CID 135055985) is 1-[(3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-yl]ethanone.
What is the SMILES notation for 1-[(3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-yl]ethanone?
The canonical SMILES for 1-[(3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-yl]ethanone is C=C1CC(C(C)=O)=CC[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-6-yl]ethanone?
The InChIKey is SRJIYDCLQZAEFI-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H18O2/c1-9-6-11(10(2)14)4-5-13(3)8-15-7-12(9)13/h4,12H,1,5-8H2,2-3H3/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-6-yl]ethanone?
1-[(3aS,8aR)-3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-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-6-yl]ethanone is sourced from PubChem (CID 135055985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).