methyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate

C13H18O3 — CID 15358061

IUPACmethyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate
SMILESC=C1CC[C@@H]2CCCCC(=O)[C@]12C(=O)OC
InChIInChI=1S/C13H18O3/c1-9-7-8-10-5-3-4-6-11(14)13(9,10)12(15)16-2/h10H,1,3-8H2,2H3/t10-,13-/m0/s1
InChIKeyUEHJRHZIQUDJOD-GWCFXTLKSA-N
MW222.28 g/mol
LogP2.26
Rot. Bonds1

About methyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate

methyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate (PubChem CID 15358061) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate
PubChem CID15358061
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate
SMILESC=C1CC[C@@H]2CCCCC(=O)[C@]12C(=O)OC
InChIInChI=1S/C13H18O3/c1-9-7-8-10-5-3-4-6-11(14)13(9,10)12(15)16-2/h10H,1,3-8H2,2H3/t10-,13-/m0/s1
InChIKeyUEHJRHZIQUDJOD-GWCFXTLKSA-N
XLogP2.26
TPSA43.37 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 ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate 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

cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate
CID 11075059
trans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate
CID 10492005
methyl 3-[(2R,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-3-oxopropanoate
CID 11160714
methyl (3aR,8aS)-4-oxo-1,5,6,7,8,8a-hexahydroazulene-3a-carboxylate
CID 12140623
Methyl 2-oxo-5-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 12476146
methyl (3aR,7aR)-2-methylidene-4-oxo-1,3,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 13802425
ethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate
CID 15358060
methyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
CID 15358062
methyl (3aR,7aR)-4-methylidene-3-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 15965690
methyl (1R,6S)-5-methylidene-9-oxobicyclo[4.2.1]nonane-1-carboxylate
CID 49793411
dimethyl (1R,8aS)-1-methyl-3-oxo-1,2,6,7,8,8a-hexahydroazulene-5,5-dicarboxylate
CID 71503831
methyl (1R,5S)-7-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate
CID 93508931

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate?
The IUPAC name of methyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate (CID 15358061) is methyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate.
What is the SMILES notation for methyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate?
The canonical SMILES for methyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate is C=C1CC[C@@H]2CCCCC(=O)[C@]12C(=O)OC.
What is the InChIKey of methyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate?
The InChIKey is UEHJRHZIQUDJOD-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H18O3/c1-9-7-8-10-5-3-4-6-11(14)13(9,10)12(15)16-2/h10H,1,3-8H2,2H3/t10-,13-/m0/s1.
What are the key properties of methyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate?
methyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate is sourced from PubChem (CID 15358061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).