dimethyl 4-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate

C18H28O4Si — CID 10735625

IUPACdimethyl 4-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C([Si](C)(C)C)CCC=C(C)C2C1
InChIInChI=1S/C18H28O4Si/c1-12-8-7-9-15(23(4,5)6)14-11-18(10-13(12)14,16(19)21-2)17(20)22-3/h8,13H,7,9-11H2,1-6H3
InChIKeyPRTBPUNEXHGHOK-UHFFFAOYSA-N
MW336.50 g/mol
LogP3.64
Rot. Bonds3

About dimethyl 4-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate

dimethyl 4-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate (PubChem CID 10735625) has the molecular formula C18H28O4Si and a molecular weight of 336.50 g/mol. Its IUPAC name is dimethyl 4-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
PubChem CID10735625
Molecular FormulaC18H28O4Si
Molecular Weight336.50 g/mol
Exact Mass336.18
IUPAC Namedimethyl 4-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C([Si](C)(C)C)CCC=C(C)C2C1
InChIInChI=1S/C18H28O4Si/c1-12-8-7-9-15(23(4,5)6)14-11-18(10-13(12)14,16(19)21-2)17(20)22-3/h8,13H,7,9-11H2,1-6H3
InChIKeyPRTBPUNEXHGHOK-UHFFFAOYSA-N
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.64
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 8-methyl-3,3a,4,5,6,7-hexahydro-1H-azulene-2,2-dicarboxylate
CID 15369601
dimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate
CID 10969263
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 8-methyl-7-oxo-5-propan-2-yl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate
CID 11415949
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
dimethyl (3aS,8aS)-8a-methyl-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate
CID 11780452
dimethyl 4,8-dimethyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 15191112
Dimethyl 3-methyl-4-(1-triethylsilylethylidene)cyclopentane-1,1-dicarboxylate
CID 72771884
dimethyl (3aS,8aS)-4-propan-2-ylidene-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate
CID 100977436

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The IUPAC name of dimethyl 4-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate (CID 10735625) is dimethyl 4-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 4-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C([Si](C)(C)C)CCC=C(C)C2C1.
What is the InChIKey of dimethyl 4-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The InChIKey is PRTBPUNEXHGHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4Si/c1-12-8-7-9-15(23(4,5)6)14-11-18(10-13(12)14,16(19)21-2)17(20)22-3/h8,13H,7,9-11H2,1-6H3.
What are the key properties of dimethyl 4-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
dimethyl 4-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate has a molecular weight of 336.50 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate is sourced from PubChem (CID 10735625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).