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

C18H26O4 — CID 134940515

IUPACdiethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=CC(C)(C)CC=C[C@@H]2C1
InChIInChI=1S/C18H26O4/c1-5-21-15(19)18(16(20)22-6-2)11-13-8-7-9-17(3,4)10-14(13)12-18/h7-8,10,13H,5-6,9,11-12H2,1-4H3/t13-/m1/s1
InChIKeyYOTLGAFVYCZGLY-CYBMUJFWSA-N
MW306.40 g/mol
LogP3.42
Rot. Bonds4

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

diethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate (PubChem CID 134940515) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is diethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate
PubChem CID134940515
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namediethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=CC(C)(C)CC=C[C@@H]2C1
InChIInChI=1S/C18H26O4/c1-5-21-15(19)18(16(20)22-6-2)11-13-8-7-9-17(3,4)10-14(13)12-18/h7-8,10,13H,5-6,9,11-12H2,1-4H3/t13-/m1/s1
InChIKeyYOTLGAFVYCZGLY-CYBMUJFWSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.42
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'}

Analyze diethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-Cyclopentanedicarboxylic acid, 3-methyl-4-methylene-, diethyl ester
CID 11053770
Diethyl 3-methylene-4-vinylcyclopentane-1,1-dicarboxylate
CID 11776993
Diethyl cyclohept-3-ene-1,1-dicarboxylate
CID 86183831
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
diethyl (3E)-3-hexylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11023252
Diethyl 4-ethenyl-5-methyl-3-methylidenecyclohept-4-ene-1,1-dicarboxylate
CID 11709095
diethyl 3-[(E)-pent-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
CID 101198583
dimethyl (4Z)-3-ethenyl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
CID 176421935
Diethyl 3-tert-butylcyclopent-3-ene-1,1-dicarboxylate
CID 10539847
Diethyl 3-methylcyclohept-3-ene-1,1-dicarboxylate
CID 10658602

Frequently Asked Questions

What is the IUPAC name of diethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate?
The IUPAC name of diethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate (CID 134940515) is diethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate?
The canonical SMILES for diethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=CC(C)(C)CC=C[C@@H]2C1.
What is the InChIKey of diethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate?
The InChIKey is YOTLGAFVYCZGLY-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H26O4/c1-5-21-15(19)18(16(20)22-6-2)11-13-8-7-9-17(3,4)10-14(13)12-18/h7-8,10,13H,5-6,9,11-12H2,1-4H3/t13-/m1/s1.
What are the key properties of diethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate?
diethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate has a molecular weight of 306.40 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate is sourced from PubChem (CID 134940515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).