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

C13H18O3 — CID 101410562

IUPACmethyl (3aR,8aR)-4-methylidene-3-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate
SMILESC=C1CCCC[C@@H]2CCC(=O)[C@]12C(=O)OC
InChIInChI=1S/C13H18O3/c1-9-5-3-4-6-10-7-8-11(14)13(9,10)12(15)16-2/h10H,1,3-8H2,2H3/t10-,13+/m1/s1
InChIKeyNEEAMCBEQLDJHT-MFKMUULPSA-N
MW222.28 g/mol
LogP2.26
Rot. Bonds1

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

methyl (3aR,8aR)-4-methylidene-3-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate (PubChem CID 101410562) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl (3aR,8aR)-4-methylidene-3-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,8aR)-4-methylidene-3-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate
PubChem CID101410562
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl (3aR,8aR)-4-methylidene-3-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate
SMILESC=C1CCCC[C@@H]2CCC(=O)[C@]12C(=O)OC
InChIInChI=1S/C13H18O3/c1-9-5-3-4-6-10-7-8-11(14)13(9,10)12(15)16-2/h10H,1,3-8H2,2H3/t10-,13+/m1/s1
InChIKeyNEEAMCBEQLDJHT-MFKMUULPSA-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,8aR)-4-methylidene-3-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate with MolForge

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Related Compounds

methyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
CID 15358062
ethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate
CID 15358060
methyl (3E,3aS,7aR)-4-oxo-3-(trimethylsilylmethylidene)-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 53475459
methyl (3aS,9aR)-3,6-dioxo-1,2,4,5,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
CID 135002807
methyl 1-methyl-2-methylidene-5-oxocyclopentane-1-carboxylate
CID 15064856
trans-methyl (1R,2R)-1-acetyl-2-ethyl-7-methylidenecycloheptane-1-carboxylate
CID 101410563
methyl (1S,4aS,8aR)-1-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 134975616
methyl (4R,4aR,7aS)-4-methyl-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate
CID 57332862
trans-methyl (1R,2S)-1,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 11116480
methyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate
CID 14023134
methyl (1R,2R,4R,7R,12R)-8-methylidenetetracyclo[5.3.2.02,4.04,12]dodecane-2-carboxylate
CID 71683001
methyl (1S)-1-carbamoyl-2-methylidenecyclopentane-1-carboxylate
CID 130942720

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,8aR)-4-methylidene-3-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate?
The IUPAC name of methyl (3aR,8aR)-4-methylidene-3-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate (CID 101410562) is methyl (3aR,8aR)-4-methylidene-3-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate.
What is the SMILES notation for methyl (3aR,8aR)-4-methylidene-3-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate?
The canonical SMILES for methyl (3aR,8aR)-4-methylidene-3-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate is C=C1CCCC[C@@H]2CCC(=O)[C@]12C(=O)OC.
What is the InChIKey of methyl (3aR,8aR)-4-methylidene-3-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate?
The InChIKey is NEEAMCBEQLDJHT-MFKMUULPSA-N. The full InChI is InChI=1S/C13H18O3/c1-9-5-3-4-6-10-7-8-11(14)13(9,10)12(15)16-2/h10H,1,3-8H2,2H3/t10-,13+/m1/s1.
What are the key properties of methyl (3aR,8aR)-4-methylidene-3-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate?
methyl (3aR,8aR)-4-methylidene-3-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,8aR)-4-methylidene-3-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate is sourced from PubChem (CID 101410562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).