dimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate

C19H28O4 — CID 10969263

IUPACdimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2C=CCC/C(=C/C(C)(C)C)[C@H]2C1
InChIInChI=1S/C19H28O4/c1-18(2,3)10-13-8-6-7-9-14-11-19(12-15(13)14,16(20)22-4)17(21)23-5/h7,9-10,14-15H,6,8,11-12H2,1-5H3/b13-10-/t14-,15-/m1/s1
InChIKeyNJVYCZONGLXPHN-TZNPFNDMSA-N
MW320.43 g/mol
LogP3.67
Rot. Bonds2

About dimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate

dimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate (PubChem CID 10969263) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is dimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate
PubChem CID10969263
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namedimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2C=CCC/C(=C/C(C)(C)C)[C@H]2C1
InChIInChI=1S/C19H28O4/c1-18(2,3)10-13-8-6-7-9-14-11-19(12-15(13)14,16(20)22-4)17(21)23-5/h7,9-10,14-15H,6,8,11-12H2,1-5H3/b13-10-/t14-,15-/m1/s1
InChIKeyNJVYCZONGLXPHN-TZNPFNDMSA-N
XLogP3.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.67
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,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate (CID 10969263) is dimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H]2C=CCC/C(=C/C(C)(C)C)[C@H]2C1.
What is the InChIKey of dimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate?
The InChIKey is NJVYCZONGLXPHN-TZNPFNDMSA-N. The full InChI is InChI=1S/C19H28O4/c1-18(2,3)10-13-8-6-7-9-14-11-19(12-15(13)14,16(20)22-4)17(21)23-5/h7,9-10,14-15H,6,8,11-12H2,1-5H3/b13-10-/t14-,15-/m1/s1.
What are the key properties of dimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate?
dimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate has a molecular weight of 320.43 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate is sourced from PubChem (CID 10969263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).