dimethyl (3aS,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate

C22H36O5Si — CID 11361835

IUPACdimethyl (3aS,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)C[C@H](CO[Si](C)(C)C(C)(C)C)C=C[C@@H]2C1
InChIInChI=1S/C22H36O5Si/c1-15-11-16(14-27-28(7,8)21(2,3)4)9-10-17-12-22(13-18(15)17,19(23)25-5)20(24)26-6/h9-10,16-17H,11-14H2,1-8H3/t16-,17-/m1/s1
InChIKeyPZQHYYXQAAYNLH-IAGOWNOFSA-N
MW408.61 g/mol
LogP4.64
Rot. Bonds5

About dimethyl (3aS,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate

dimethyl (3aS,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate (PubChem CID 11361835) has the molecular formula C22H36O5Si and a molecular weight of 408.61 g/mol. Its IUPAC name is dimethyl (3aS,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
PubChem CID11361835
Molecular FormulaC22H36O5Si
Molecular Weight408.61 g/mol
Exact Mass408.23
IUPAC Namedimethyl (3aS,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)C[C@H](CO[Si](C)(C)C(C)(C)C)C=C[C@@H]2C1
InChIInChI=1S/C22H36O5Si/c1-15-11-16(14-27-28(7,8)21(2,3)4)9-10-17-12-22(13-18(15)17,19(23)25-5)20(24)26-6/h9-10,16-17H,11-14H2,1-8H3/t16-,17-/m1/s1
InChIKeyPZQHYYXQAAYNLH-IAGOWNOFSA-N
XLogP4.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze dimethyl (3aS,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-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

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aS,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate (CID 11361835) is dimethyl (3aS,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aS,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C(C)C[C@H](CO[Si](C)(C)C(C)(C)C)C=C[C@@H]2C1.
What is the InChIKey of dimethyl (3aS,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The InChIKey is PZQHYYXQAAYNLH-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H36O5Si/c1-15-11-16(14-27-28(7,8)21(2,3)4)9-10-17-12-22(13-18(15)17,19(23)25-5)20(24)26-6/h9-10,16-17H,11-14H2,1-8H3/t16-,17-/m1/s1.
What are the key properties of dimethyl (3aS,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
dimethyl (3aS,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate has a molecular weight of 408.61 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate is sourced from PubChem (CID 11361835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).