diethyl (3aS)-5,7,7-trimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate

C19H28O4 — CID 102286663

IUPACdiethyl (3aS)-5,7,7-trimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=CC(C)(C)CC(C)=C[C@@H]2C1
InChIInChI=1S/C19H28O4/c1-6-22-16(20)19(17(21)23-7-2)11-14-8-13(3)9-18(4,5)10-15(14)12-19/h8,10,14H,6-7,9,11-12H2,1-5H3/t14-/m1/s1
InChIKeyPLCWEWRAWDCICL-CQSZACIVSA-N
MW320.43 g/mol
LogP3.81
Rot. Bonds4

About diethyl (3aS)-5,7,7-trimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate

diethyl (3aS)-5,7,7-trimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate (PubChem CID 102286663) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is diethyl (3aS)-5,7,7-trimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aS)-5,7,7-trimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate
PubChem CID102286663
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namediethyl (3aS)-5,7,7-trimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=CC(C)(C)CC(C)=C[C@@H]2C1
InChIInChI=1S/C19H28O4/c1-6-22-16(20)19(17(21)23-7-2)11-14-8-13(3)9-18(4,5)10-15(14)12-19/h8,10,14H,6-7,9,11-12H2,1-5H3/t14-/m1/s1
InChIKeyPLCWEWRAWDCICL-CQSZACIVSA-N
XLogP3.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.81
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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Related Compounds

Diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10977178
1,1-Cyclopentanedicarboxylic acid, 3-methyl-4-methylene-, diethyl ester
CID 11053770
Diethyl 3-prop-1-en-2-ylcyclopent-3-ene-1,1-dicarboxylate
CID 11184313
Diethyl 3-methylene-4-vinylcyclopentane-1,1-dicarboxylate
CID 11776993
Diethyl allyl-2-cyclopenten-1-ylmalonate
CID 15162980
Dimethyl 3-methylene-4-vinyl-1,1-cyclopentanedicarboxylate
CID 10537100
diethyl (3E)-3-ethylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 10890391
Dimethyl 3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11009242
diethyl (3E)-3-hexylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11023252
Dimethyl 3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate
CID 11298806
dimethyl (4Z)-3-ethenyl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
CID 176421935
Diethyl 3-tert-butylcyclopent-3-ene-1,1-dicarboxylate
CID 10539847

Frequently Asked Questions

What is the IUPAC name of diethyl (3aS)-5,7,7-trimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate?
The IUPAC name of diethyl (3aS)-5,7,7-trimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate (CID 102286663) is diethyl (3aS)-5,7,7-trimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3aS)-5,7,7-trimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate?
The canonical SMILES for diethyl (3aS)-5,7,7-trimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=CC(C)(C)CC(C)=C[C@@H]2C1.
What is the InChIKey of diethyl (3aS)-5,7,7-trimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate?
The InChIKey is PLCWEWRAWDCICL-CQSZACIVSA-N. The full InChI is InChI=1S/C19H28O4/c1-6-22-16(20)19(17(21)23-7-2)11-14-8-13(3)9-18(4,5)10-15(14)12-19/h8,10,14H,6-7,9,11-12H2,1-5H3/t14-/m1/s1.
What are the key properties of diethyl (3aS)-5,7,7-trimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate?
diethyl (3aS)-5,7,7-trimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate has a molecular weight of 320.43 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aS)-5,7,7-trimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate is sourced from PubChem (CID 102286663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).