dimethyl (3S,3aS,7aR)-3-[[dimethyl(phenyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate

C22H32O4Si — CID 10572379

IUPACdimethyl (3S,3aS,7aR)-3-[[dimethyl(phenyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](C[Si](C)(C)c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C22H32O4Si/c1-25-20(23)22(21(24)26-2)14-16(18-12-8-9-13-19(18)22)15-27(3,4)17-10-6-5-7-11-17/h5-7,10-11,16,18-19H,8-9,12-15H2,1-4H3/t16-,18-,19-/m1/s1
InChIKeySFHPDOITQDLIHZ-BHIYHBOVSA-N
MW388.58 g/mol
LogP3.76
Rot. Bonds5

About dimethyl (3S,3aS,7aR)-3-[[dimethyl(phenyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate

dimethyl (3S,3aS,7aR)-3-[[dimethyl(phenyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate (PubChem CID 10572379) has the molecular formula C22H32O4Si and a molecular weight of 388.58 g/mol. Its IUPAC name is dimethyl (3S,3aS,7aR)-3-[[dimethyl(phenyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,3aS,7aR)-3-[[dimethyl(phenyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate
PubChem CID10572379
Molecular FormulaC22H32O4Si
Molecular Weight388.58 g/mol
Exact Mass388.21
IUPAC Namedimethyl (3S,3aS,7aR)-3-[[dimethyl(phenyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](C[Si](C)(C)c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C22H32O4Si/c1-25-20(23)22(21(24)26-2)14-16(18-12-8-9-13-19(18)22)15-27(3,4)17-10-6-5-7-11-17/h5-7,10-11,16,18-19H,8-9,12-15H2,1-4H3/t16-,18-,19-/m1/s1
InChIKeySFHPDOITQDLIHZ-BHIYHBOVSA-N
XLogP3.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 53.76
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'}

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Related Compounds

dimethyl (3aS,6aR)-3-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate
CID 134980596
cis-dimethyl (3R,4R)-3-[[dimethyl(phenyl)silyl]methyl]-4-methylcyclopentane-1,1-dicarboxylate
CID 11783022
dimethyl (3S,3aR,7aR)-3-propyl-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate
CID 177394180
cis-methyl (3R,4R)-3-[[dimethyl(phenyl)silyl]methyl]-4-methyl-1-phenylcyclopentane-1-carboxylate
CID 10832748
methyl 7-phenylbicyclo[4.1.0]heptane-7-carboxylate
CID 22084933
trans-dimethyl (2R,3S)-3-[dimethyl(phenyl)silyl]-2-methylcyclopentane-1,1-dicarboxylate
CID 102278456
[(3R,4R)-3-[[dimethyl(phenyl)silyl]methyl]-1-(methoxymethyl)-4-methylcyclopentyl] acetate
CID 100995200
cis-methyl (1R,2S)-2-[[tert-butyl(diphenyl)silyl]methyl]-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate
CID 134848092
dimethyl (1R,5R,6R)-1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 135007170
trans-methyl (1S,2R)-2-phenyl-1-trimethylsilylcyclopropane-1-carboxylate
CID 44612781
trans-dimethyl (3S,4R)-3-[dimethyl(phenyl)silyl]oxy-4-prop-2-enylcyclopentane-1,1-dicarboxylate
CID 101021977
(2-phenylcyclohexyl) 2-[dimethyl(phenyl)silyl]acetate
CID 102068633

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,3aS,7aR)-3-[[dimethyl(phenyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3S,3aS,7aR)-3-[[dimethyl(phenyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate (CID 10572379) is dimethyl (3S,3aS,7aR)-3-[[dimethyl(phenyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3S,3aS,7aR)-3-[[dimethyl(phenyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3S,3aS,7aR)-3-[[dimethyl(phenyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H](C[Si](C)(C)c2ccccc2)[C@H]2CCCC[C@H]21.
What is the InChIKey of dimethyl (3S,3aS,7aR)-3-[[dimethyl(phenyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate?
The InChIKey is SFHPDOITQDLIHZ-BHIYHBOVSA-N. The full InChI is InChI=1S/C22H32O4Si/c1-25-20(23)22(21(24)26-2)14-16(18-12-8-9-13-19(18)22)15-27(3,4)17-10-6-5-7-11-17/h5-7,10-11,16,18-19H,8-9,12-15H2,1-4H3/t16-,18-,19-/m1/s1.
What are the key properties of dimethyl (3S,3aS,7aR)-3-[[dimethyl(phenyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate?
dimethyl (3S,3aS,7aR)-3-[[dimethyl(phenyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate has a molecular weight of 388.58 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,3aS,7aR)-3-[[dimethyl(phenyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate is sourced from PubChem (CID 10572379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).