diethyl (3aR)-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate

C19H30O4Si — CID 135061608

IUPACdiethyl (3aR)-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C([Si](C)(C)C)CCC=C[C@H]2C1
InChIInChI=1S/C19H30O4Si/c1-6-22-17(20)19(18(21)23-7-2)12-14-10-8-9-11-16(15(14)13-19)24(3,4)5/h8,10,14H,6-7,9,11-13H2,1-5H3/t14-/m0/s1
InChIKeyGCJXJZVRAVSOKS-AWEZNQCLSA-N
MW350.53 g/mol
LogP4.03
Rot. Bonds5

About diethyl (3aR)-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate

diethyl (3aR)-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate (PubChem CID 135061608) has the molecular formula C19H30O4Si and a molecular weight of 350.53 g/mol. Its IUPAC name is diethyl (3aR)-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aR)-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
PubChem CID135061608
Molecular FormulaC19H30O4Si
Molecular Weight350.53 g/mol
Exact Mass350.19
IUPAC Namediethyl (3aR)-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C([Si](C)(C)C)CCC=C[C@H]2C1
InChIInChI=1S/C19H30O4Si/c1-6-22-17(20)19(18(21)23-7-2)12-14-10-8-9-11-16(15(14)13-19)24(3,4)5/h8,10,14H,6-7,9,11-13H2,1-5H3/t14-/m0/s1
InChIKeyGCJXJZVRAVSOKS-AWEZNQCLSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 4-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 10735625
diethyl (3E)-3-ethylidene-4-propa-1,2-dienylcyclopentane-1,1-dicarboxylate
CID 10923888
trimethyl (5S,8aR)-4-methyl-3,5,6,8a-tetrahydro-1H-azulene-2,2,5-tricarboxylate
CID 10969312
dimethyl 8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 11108211
diethyl (4E)-3-(cyclohexylidenemethyl)-4-ethylidenecyclopentane-1,1-dicarboxylate
CID 11121201
trimethyl (3aS,6S)-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2,6-tricarboxylate
CID 11131082
diethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate
CID 11288997
dimethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate
CID 11357202
dimethyl (3aS,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 11361835
dimethyl (3aS,7R)-8-methyl-7-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 11416432
diethyl (4E)-3-ethenyl-4-ethylidenecyclopentane-1,1-dicarboxylate
CID 11780453
diethyl 3-[(E)-2-trimethylsilylethenyl]cyclopent-3-ene-1,1-dicarboxylate
CID 14931221

Frequently Asked Questions

What is the IUPAC name of diethyl (3aR)-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The IUPAC name of diethyl (3aR)-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate (CID 135061608) is diethyl (3aR)-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3aR)-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The canonical SMILES for diethyl (3aR)-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=C([Si](C)(C)C)CCC=C[C@H]2C1.
What is the InChIKey of diethyl (3aR)-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The InChIKey is GCJXJZVRAVSOKS-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H30O4Si/c1-6-22-17(20)19(18(21)23-7-2)12-14-10-8-9-11-16(15(14)13-19)24(3,4)5/h8,10,14H,6-7,9,11-13H2,1-5H3/t14-/m0/s1.
What are the key properties of diethyl (3aR)-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
diethyl (3aR)-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate has a molecular weight of 350.53 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aR)-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate is sourced from PubChem (CID 135061608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).