dimethyl (3aS,8aR)-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate

C14H20O4 — CID 11043232

IUPACdimethyl (3aS,8aR)-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2CCCC=C[C@@H]2C1
InChIInChI=1S/C14H20O4/c1-17-12(15)14(13(16)18-2)8-10-6-4-3-5-7-11(10)9-14/h4,6,10-11H,3,5,7-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyKRTZEEKNSYTTEA-MNOVXSKESA-N
MW252.31 g/mol
LogP2.09
Rot. Bonds2

About dimethyl (3aS,8aR)-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate

dimethyl (3aS,8aR)-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate (PubChem CID 11043232) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is dimethyl (3aS,8aR)-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,8aR)-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate
PubChem CID11043232
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namedimethyl (3aS,8aR)-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2CCCC=C[C@@H]2C1
InChIInChI=1S/C14H20O4/c1-17-12(15)14(13(16)18-2)8-10-6-4-3-5-7-11(10)9-14/h4,6,10-11H,3,5,7-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyKRTZEEKNSYTTEA-MNOVXSKESA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.09
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,8aR)-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aS,8aR)-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate (CID 11043232) is dimethyl (3aS,8aR)-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,8aR)-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aS,8aR)-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@@H]2CCCC=C[C@@H]2C1.
What is the InChIKey of dimethyl (3aS,8aR)-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate?
The InChIKey is KRTZEEKNSYTTEA-MNOVXSKESA-N. The full InChI is InChI=1S/C14H20O4/c1-17-12(15)14(13(16)18-2)8-10-6-4-3-5-7-11(10)9-14/h4,6,10-11H,3,5,7-9H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of dimethyl (3aS,8aR)-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate?
dimethyl (3aS,8aR)-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,8aR)-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate is sourced from PubChem (CID 11043232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).