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

C20H32O4Si — CID 135069887

IUPACdiethyl (3S,3aR)-3-methyl-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]2[C@@H]1C
InChIInChI=1S/C20H32O4Si/c1-7-23-18(21)20(19(22)24-8-2)13-16-15(14(20)3)11-9-10-12-17(16)25(4,5)6/h9,11,14-15H,7-8,10,12-13H2,1-6H3/t14-,15+/m0/s1
InChIKeyLTDKDOIPOUCZIV-LSDHHAIUSA-N
MW364.56 g/mol
LogP4.28
Rot. Bonds5

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

diethyl (3S,3aR)-3-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate (PubChem CID 135069887) has the molecular formula C20H32O4Si and a molecular weight of 364.56 g/mol. Its IUPAC name is diethyl (3S,3aR)-3-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S,3aR)-3-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
PubChem CID135069887
Molecular FormulaC20H32O4Si
Molecular Weight364.56 g/mol
Exact Mass364.21
IUPAC Namediethyl (3S,3aR)-3-methyl-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]2[C@@H]1C
InChIInChI=1S/C20H32O4Si/c1-7-23-18(21)20(19(22)24-8-2)13-16-15(14(20)3)11-9-10-12-17(16)25(4,5)6/h9,11,14-15H,7-8,10,12-13H2,1-6H3/t14-,15+/m0/s1
InChIKeyLTDKDOIPOUCZIV-LSDHHAIUSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 54.28
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
dimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate
CID 10969263
trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate
CID 11011395
dimethyl (3aS,8aR)-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate
CID 11043232
Diethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate
CID 11223559
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
dimethyl (3aR,8aS)-7-methyl-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate
CID 11550727
diethyl (2R)-2-ethenyl-3-propan-2-ylidenecyclopentane-1,1-dicarboxylate
CID 11630536
dimethyl (3aS,8aS)-8a-methyl-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate
CID 11780452
ethyl 2-[(1R,2R)-4,4-dimethyl-2-[(E)-3-trimethylsilylprop-1-enyl]cyclopentyl]acetate
CID 14608161
dimethyl 4,8-dimethyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 15191112

Frequently Asked Questions

What is the IUPAC name of diethyl (3S,3aR)-3-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The IUPAC name of diethyl (3S,3aR)-3-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate (CID 135069887) is diethyl (3S,3aR)-3-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3S,3aR)-3-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The canonical SMILES for diethyl (3S,3aR)-3-methyl-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]2[C@@H]1C.
What is the InChIKey of diethyl (3S,3aR)-3-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The InChIKey is LTDKDOIPOUCZIV-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H32O4Si/c1-7-23-18(21)20(19(22)24-8-2)13-16-15(14(20)3)11-9-10-12-17(16)25(4,5)6/h9,11,14-15H,7-8,10,12-13H2,1-6H3/t14-,15+/m0/s1.
What are the key properties of diethyl (3S,3aR)-3-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
diethyl (3S,3aR)-3-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate has a molecular weight of 364.56 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S,3aR)-3-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate is sourced from PubChem (CID 135069887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).