diethyl (3aS,8aS)-4-methylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate

C17H24O4 — CID 101431173

IUPACdiethyl (3aS,8aS)-4-methylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate
SMILESC=C1CCC=C[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@H]12
InChIInChI=1S/C17H24O4/c1-4-20-15(18)17(16(19)21-5-2)10-13-9-7-6-8-12(3)14(13)11-17/h7,9,13-14H,3-6,8,10-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyKBCDNRXNXKAGGR-ZIAGYGMSSA-N
MW292.38 g/mol
LogP3.03
Rot. Bonds4

About diethyl (3aS,8aS)-4-methylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate

diethyl (3aS,8aS)-4-methylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate (PubChem CID 101431173) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is diethyl (3aS,8aS)-4-methylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aS,8aS)-4-methylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate
PubChem CID101431173
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namediethyl (3aS,8aS)-4-methylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate
SMILESC=C1CCC=C[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@H]12
InChIInChI=1S/C17H24O4/c1-4-20-15(18)17(16(19)21-5-2)10-13-9-7-6-8-12(3)14(13)11-17/h7,9,13-14H,3-6,8,10-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyKBCDNRXNXKAGGR-ZIAGYGMSSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl (3aS,8aS)-4-methylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate with MolForge

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Related Compounds

ethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127026799
Diethyl 6-fluoro-1,7-dimethylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate
CID 101505587
Diethyl 6-cyclopropyl-7-fluorobicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate
CID 102259524
dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 14120765
Tetrakis(ethoxycarbonyl)norbornene
CID 15309121
dimethyl 8-methyl-3,3a,4,5,6,7-hexahydro-1H-azulene-2,2-dicarboxylate
CID 15369601
dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 134980504
Diethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate
CID 10989981
Diethyl 3-methylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 272789
trans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate
CID 10492005
2-Ethyl 2-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 12548505
dimethyl 4-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 10735625

Frequently Asked Questions

What is the IUPAC name of diethyl (3aS,8aS)-4-methylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate?
The IUPAC name of diethyl (3aS,8aS)-4-methylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate (CID 101431173) is diethyl (3aS,8aS)-4-methylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3aS,8aS)-4-methylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate?
The canonical SMILES for diethyl (3aS,8aS)-4-methylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate is C=C1CCC=C[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@H]12.
What is the InChIKey of diethyl (3aS,8aS)-4-methylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate?
The InChIKey is KBCDNRXNXKAGGR-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H24O4/c1-4-20-15(18)17(16(19)21-5-2)10-13-9-7-6-8-12(3)14(13)11-17/h7,9,13-14H,3-6,8,10-11H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of diethyl (3aS,8aS)-4-methylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate?
diethyl (3aS,8aS)-4-methylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate has a molecular weight of 292.38 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aS,8aS)-4-methylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate is sourced from PubChem (CID 101431173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).