dimethyl (3aS,7R)-7-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate

C17H26O4Si — CID 101350508

IUPACdimethyl (3aS,7R)-7-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C[C@H]([Si](C)(C)C)CC=C[C@@H]2C1
InChIInChI=1S/C17H26O4Si/c1-20-15(18)17(16(19)21-2)10-12-7-6-8-14(22(3,4)5)9-13(12)11-17/h6-7,9,12,14H,8,10-11H2,1-5H3/t12-,14-/m1/s1
InChIKeyPBXNUIRUZNVERQ-TZMCWYRMSA-N
MW322.48 g/mol
LogP3.32
Rot. Bonds3

About dimethyl (3aS,7R)-7-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate

dimethyl (3aS,7R)-7-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate (PubChem CID 101350508) has the molecular formula C17H26O4Si and a molecular weight of 322.48 g/mol. Its IUPAC name is dimethyl (3aS,7R)-7-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,7R)-7-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
PubChem CID101350508
Molecular FormulaC17H26O4Si
Molecular Weight322.48 g/mol
Exact Mass322.16
IUPAC Namedimethyl (3aS,7R)-7-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C[C@H]([Si](C)(C)C)CC=C[C@@H]2C1
InChIInChI=1S/C17H26O4Si/c1-20-15(18)17(16(19)21-2)10-12-7-6-8-14(22(3,4)5)9-13(12)11-17/h6-7,9,12,14H,8,10-11H2,1-5H3/t12-,14-/m1/s1
InChIKeyPBXNUIRUZNVERQ-TZMCWYRMSA-N
XLogP3.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 53.32
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 3-(cyclohexylidenemethyl)-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11044544
dimethyl (3aS,6R)-6-methyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
CID 11064824
dimethyl 8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 11108211
trimethyl (3aS,6S)-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2,6-tricarboxylate
CID 11131082
Dimethyl 3-methylidene-4-(2-methylprop-1-enyl)cyclopentane-1,1-dicarboxylate
CID 11242197
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

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,7R)-7-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aS,7R)-7-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate (CID 101350508) is dimethyl (3aS,7R)-7-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,7R)-7-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aS,7R)-7-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C[C@H]([Si](C)(C)C)CC=C[C@@H]2C1.
What is the InChIKey of dimethyl (3aS,7R)-7-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The InChIKey is PBXNUIRUZNVERQ-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H26O4Si/c1-20-15(18)17(16(19)21-2)10-12-7-6-8-14(22(3,4)5)9-13(12)11-17/h6-7,9,12,14H,8,10-11H2,1-5H3/t12-,14-/m1/s1.
What are the key properties of dimethyl (3aS,7R)-7-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
dimethyl (3aS,7R)-7-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate has a molecular weight of 322.48 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,7R)-7-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate is sourced from PubChem (CID 101350508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).