dimethyl (3aS,6R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate

C21H34O5Si — CID 134900202

IUPACdimethyl (3aS,6R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(CO[Si](C)(C)C(C)(C)C)[C@H](C)C=C[C@@H]2C1
InChIInChI=1S/C21H34O5Si/c1-14-9-10-15-11-21(18(22)24-5,19(23)25-6)12-16(15)17(14)13-26-27(7,8)20(2,3)4/h9-10,14-15H,11-13H2,1-8H3/t14-,15-/m1/s1
InChIKeyZMTNMBBUUNIQJV-HUUCEWRRSA-N
MW394.58 g/mol
LogP4.25
Rot. Bonds5

About dimethyl (3aS,6R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate

dimethyl (3aS,6R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate (PubChem CID 134900202) has the molecular formula C21H34O5Si and a molecular weight of 394.58 g/mol. Its IUPAC name is dimethyl (3aS,6R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,6R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
PubChem CID134900202
Molecular FormulaC21H34O5Si
Molecular Weight394.58 g/mol
Exact Mass394.22
IUPAC Namedimethyl (3aS,6R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(CO[Si](C)(C)C(C)(C)C)[C@H](C)C=C[C@@H]2C1
InChIInChI=1S/C21H34O5Si/c1-14-9-10-15-11-21(18(22)24-5,19(23)25-6)12-16(15)17(14)13-26-27(7,8)20(2,3)4/h9-10,14-15H,11-13H2,1-8H3/t14-,15-/m1/s1
InChIKeyZMTNMBBUUNIQJV-HUUCEWRRSA-N
XLogP4.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 54.25
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,6R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-1,3,3a,6-tetrahydroindene-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

Related Compounds

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 3-methyl-4-(1-triethylsilylethylidene)cyclopentane-1,1-dicarboxylate
CID 72771884
dimethyl (4E)-3-(2-methylprop-1-enyl)-4-(trimethylsilylmethylidene)cyclopentane-1,1-dicarboxylate
CID 101256704
dimethyl (3aS,7R)-7-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 101350508
dimethyl (3Z)-3-[1-bromo-3-[tert-butyl(dimethyl)silyl]oxypropylidene]-4-ethenylcyclopentane-1,1-dicarboxylate
CID 134962740
diethyl (3aR)-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 135061608
diethyl (3aS)-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 135062700
dimethyl (3Z,4E)-3-(triethylsilylmethylidene)-4-(2-triethylsilyloxypropylidene)cyclopentane-1,1-dicarboxylate
CID 11730567
diethyl (4Z)-3-ethenyl-4-(3-trimethylsilylprop-2-ynylidene)cyclopentane-1,1-dicarboxylate
CID 11759844
trans-diethyl (3S,4S)-3-[(E)-3-[tert-butyl(dimethyl)silyl]prop-1-enyl]-4-[(E)-3-trimethylstannylprop-1-enyl]cyclopentane-1,1-dicarboxylate
CID 10053771

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,6R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aS,6R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate (CID 134900202) is dimethyl (3aS,6R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,6R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aS,6R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C(CO[Si](C)(C)C(C)(C)C)[C@H](C)C=C[C@@H]2C1.
What is the InChIKey of dimethyl (3aS,6R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate?
The InChIKey is ZMTNMBBUUNIQJV-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H34O5Si/c1-14-9-10-15-11-21(18(22)24-5,19(23)25-6)12-16(15)17(14)13-26-27(7,8)20(2,3)4/h9-10,14-15H,11-13H2,1-8H3/t14-,15-/m1/s1.
What are the key properties of dimethyl (3aS,6R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate?
dimethyl (3aS,6R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate has a molecular weight of 394.58 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,6R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate is sourced from PubChem (CID 134900202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).