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

C15H22O4 — CID 11780452

IUPACdimethyl (3aS,8aS)-8a-methyl-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2C=CCCC[C@@]2(C)C1
InChIInChI=1S/C15H22O4/c1-14-8-6-4-5-7-11(14)9-15(10-14,12(16)18-2)13(17)19-3/h5,7,11H,4,6,8-10H2,1-3H3/t11-,14+/m1/s1
InChIKeyXGXMBWTWVKWCPN-RISCZKNCSA-N
MW266.34 g/mol
LogP2.48
Rot. Bonds2

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

dimethyl (3aS,8aS)-8a-methyl-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate (PubChem CID 11780452) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is dimethyl (3aS,8aS)-8a-methyl-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,8aS)-8a-methyl-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate
PubChem CID11780452
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namedimethyl (3aS,8aS)-8a-methyl-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2C=CCCC[C@@]2(C)C1
InChIInChI=1S/C15H22O4/c1-14-8-6-4-5-7-11(14)9-15(10-14,12(16)18-2)13(17)19-3/h5,7,11H,4,6,8-10H2,1-3H3/t11-,14+/m1/s1
InChIKeyXGXMBWTWVKWCPN-RISCZKNCSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.48
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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,8aS)-8a-methyl-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aS,8aS)-8a-methyl-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate (CID 11780452) is dimethyl (3aS,8aS)-8a-methyl-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,8aS)-8a-methyl-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aS,8aS)-8a-methyl-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H]2C=CCCC[C@@]2(C)C1.
What is the InChIKey of dimethyl (3aS,8aS)-8a-methyl-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate?
The InChIKey is XGXMBWTWVKWCPN-RISCZKNCSA-N. The full InChI is InChI=1S/C15H22O4/c1-14-8-6-4-5-7-11(14)9-15(10-14,12(16)18-2)13(17)19-3/h5,7,11H,4,6,8-10H2,1-3H3/t11-,14+/m1/s1.
What are the key properties of dimethyl (3aS,8aS)-8a-methyl-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate?
dimethyl (3aS,8aS)-8a-methyl-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,8aS)-8a-methyl-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate is sourced from PubChem (CID 11780452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).