dimethyl (1R,8aS)-1-methyl-3-oxo-1,2,6,7,8,8a-hexahydroazulene-5,5-dicarboxylate

C15H20O5 — CID 71503831

IUPACdimethyl (1R,8aS)-1-methyl-3-oxo-1,2,6,7,8,8a-hexahydroazulene-5,5-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C2C(=O)C[C@@H](C)[C@@H]2CCC1
InChIInChI=1S/C15H20O5/c1-9-7-12(16)11-8-15(13(17)19-2,14(18)20-3)6-4-5-10(9)11/h8-10H,4-7H2,1-3H3/t9-,10+/m1/s1
InChIKeyWPBJSEULBFGWBQ-ZJUUUORDSA-N
MW280.32 g/mol
LogP1.65
Rot. Bonds2

About dimethyl (1R,8aS)-1-methyl-3-oxo-1,2,6,7,8,8a-hexahydroazulene-5,5-dicarboxylate

dimethyl (1R,8aS)-1-methyl-3-oxo-1,2,6,7,8,8a-hexahydroazulene-5,5-dicarboxylate (PubChem CID 71503831) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is dimethyl (1R,8aS)-1-methyl-3-oxo-1,2,6,7,8,8a-hexahydroazulene-5,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,8aS)-1-methyl-3-oxo-1,2,6,7,8,8a-hexahydroazulene-5,5-dicarboxylate
PubChem CID71503831
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namedimethyl (1R,8aS)-1-methyl-3-oxo-1,2,6,7,8,8a-hexahydroazulene-5,5-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C2C(=O)C[C@@H](C)[C@@H]2CCC1
InChIInChI=1S/C15H20O5/c1-9-7-12(16)11-8-15(13(17)19-2,14(18)20-3)6-4-5-10(9)11/h8-10H,4-7H2,1-3H3/t9-,10+/m1/s1
InChIKeyWPBJSEULBFGWBQ-ZJUUUORDSA-N
XLogP1.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (1R,8aS)-1-methyl-3-oxo-1,2,6,7,8,8a-hexahydroazulene-5,5-dicarboxylate with MolForge

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Related Compounds

Propanedioic acid, 2-(3-hexyl-2-oxo-3-cyclopenten-1-yl)-, 1,3-dimethyl ester
CID 174961
trans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate
CID 10492005
dimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate
CID 10969263
dimethyl (3aS,8aR)-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate
CID 11043232
dimethyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11075483
dimethyl (3R,3aR)-3-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11379748
Dimethyl 8-methyl-7-oxo-5-propan-2-yl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate
CID 11415949
dimethyl (3aR,8aS)-7-methyl-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate
CID 11550727
dimethyl (3R,3aS)-3-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11736851
Dimethyl 5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11746673
dimethyl (3aS,8aS)-8a-methyl-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate
CID 11780452
methyl (3aR,8aS)-4-oxo-1,5,6,7,8,8a-hexahydroazulene-3a-carboxylate
CID 12140623

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,8aS)-1-methyl-3-oxo-1,2,6,7,8,8a-hexahydroazulene-5,5-dicarboxylate?
The IUPAC name of dimethyl (1R,8aS)-1-methyl-3-oxo-1,2,6,7,8,8a-hexahydroazulene-5,5-dicarboxylate (CID 71503831) is dimethyl (1R,8aS)-1-methyl-3-oxo-1,2,6,7,8,8a-hexahydroazulene-5,5-dicarboxylate.
What is the SMILES notation for dimethyl (1R,8aS)-1-methyl-3-oxo-1,2,6,7,8,8a-hexahydroazulene-5,5-dicarboxylate?
The canonical SMILES for dimethyl (1R,8aS)-1-methyl-3-oxo-1,2,6,7,8,8a-hexahydroazulene-5,5-dicarboxylate is COC(=O)C1(C(=O)OC)C=C2C(=O)C[C@@H](C)[C@@H]2CCC1.
What is the InChIKey of dimethyl (1R,8aS)-1-methyl-3-oxo-1,2,6,7,8,8a-hexahydroazulene-5,5-dicarboxylate?
The InChIKey is WPBJSEULBFGWBQ-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H20O5/c1-9-7-12(16)11-8-15(13(17)19-2,14(18)20-3)6-4-5-10(9)11/h8-10H,4-7H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of dimethyl (1R,8aS)-1-methyl-3-oxo-1,2,6,7,8,8a-hexahydroazulene-5,5-dicarboxylate?
dimethyl (1R,8aS)-1-methyl-3-oxo-1,2,6,7,8,8a-hexahydroazulene-5,5-dicarboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,8aS)-1-methyl-3-oxo-1,2,6,7,8,8a-hexahydroazulene-5,5-dicarboxylate is sourced from PubChem (CID 71503831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).