methyl 3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate

C13H18O3 — CID 139262198

IUPACmethyl 3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate
SMILESC=C1CC(C(=O)OC)=CCC2(C)COCC12
InChIInChI=1S/C13H18O3/c1-9-6-10(12(14)15-3)4-5-13(2)8-16-7-11(9)13/h4,11H,1,5-8H2,2-3H3
InChIKeyBQNSWBMIFMXZAF-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.09
Rot. Bonds1

About methyl 3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate

methyl 3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate (PubChem CID 139262198) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl 3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate.

Molecular Properties

Compound Namemethyl 3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate
PubChem CID139262198
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl 3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate
SMILESC=C1CC(C(=O)OC)=CCC2(C)COCC12
InChIInChI=1S/C13H18O3/c1-9-6-10(12(14)15-3)4-5-13(2)8-16-7-11(9)13/h4,11H,1,5-8H2,2-3H3
InChIKeyBQNSWBMIFMXZAF-UHFFFAOYSA-N
XLogP2.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate with MolForge

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Related Compounds

1-(3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl)ethanone
CID 139262222
dimethyl (3aS,8aR)-3a-methyl-8-methylidene-1,2,3,4,7,8a-hexahydroazulene-2,5-dicarboxylate
CID 135054205
methyl 5-methylidenecyclohexa-1,3-diene-1-carboxylate
CID 175387361
methyl 5-oxaspiro[3.5]non-7-ene-7-carboxylate
CID 138040836
dimethyl 7-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 139262230
methyl 5-methyl-4-trimethylsilylcyclohexa-1,4-diene-1-carboxylate
CID 10398730
methyl (5E,9R)-1-methyl-3,10,13-trioxo-9-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate
CID 15478702
methyl 5,5-dimethylcyclohexene-1-carboxylate
CID 20694542
methyl 8-oxocyclononene-1-carboxylate
CID 131879237
methyl 5,8-dihydroxy-1,4-dihydronaphthalene-2-carboxylate
CID 121000819
methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 10727107
ethane;methyl 4-methylcyclohexa-1,3-diene-1-carboxylate
CID 142945480

Frequently Asked Questions

What is the IUPAC name of methyl 3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate?
The IUPAC name of methyl 3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate (CID 139262198) is methyl 3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate.
What is the SMILES notation for methyl 3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate?
The canonical SMILES for methyl 3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate is C=C1CC(C(=O)OC)=CCC2(C)COCC12.
What is the InChIKey of methyl 3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate?
The InChIKey is BQNSWBMIFMXZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9-6-10(12(14)15-3)4-5-13(2)8-16-7-11(9)13/h4,11H,1,5-8H2,2-3H3.
What are the key properties of methyl 3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate?
methyl 3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate is sourced from PubChem (CID 139262198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).