methyl (3aS,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,5-dimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate

C30H38O4Si — CID 102280155

IUPACmethyl (3aS,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,5-dimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate
SMILESCOC(=O)[C@@]12CC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)=C[C@@H]1CCC(C)(C)C2=O
InChIInChI=1S/C30H38O4Si/c1-28(2,3)35(24-13-9-7-10-14-24,25-15-11-8-12-16-25)34-21-22-19-23-17-18-29(4,5)26(31)30(23,20-22)27(32)33-6/h7-16,19,23H,17-18,20-21H2,1-6H3/t23-,30-/m0/s1
InChIKeyTWUFLXGMDDRPDI-JHOBJCJYSA-N
MW490.72 g/mol
LogP5.06
Rot. Bonds6

About methyl (3aS,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,5-dimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate

methyl (3aS,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,5-dimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate (PubChem CID 102280155) has the molecular formula C30H38O4Si and a molecular weight of 490.72 g/mol. Its IUPAC name is methyl (3aS,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,5-dimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,5-dimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate
PubChem CID102280155
Molecular FormulaC30H38O4Si
Molecular Weight490.72 g/mol
Exact Mass490.25
IUPAC Namemethyl (3aS,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,5-dimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate
SMILESCOC(=O)[C@@]12CC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)=C[C@@H]1CCC(C)(C)C2=O
InChIInChI=1S/C30H38O4Si/c1-28(2,3)35(24-13-9-7-10-14-24,25-15-11-8-12-16-25)34-21-22-19-23-17-18-29(4,5)26(31)30(23,20-22)27(32)33-6/h7-16,19,23H,17-18,20-21H2,1-6H3/t23-,30-/m0/s1
InChIKeyTWUFLXGMDDRPDI-JHOBJCJYSA-N
XLogP5.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.72
LogP ≤ 55.06
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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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,5-dimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate?
The IUPAC name of methyl (3aS,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,5-dimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate (CID 102280155) is methyl (3aS,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,5-dimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate.
What is the SMILES notation for methyl (3aS,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,5-dimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate?
The canonical SMILES for methyl (3aS,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,5-dimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate is COC(=O)[C@@]12CC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)=C[C@@H]1CCC(C)(C)C2=O.
What is the InChIKey of methyl (3aS,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,5-dimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate?
The InChIKey is TWUFLXGMDDRPDI-JHOBJCJYSA-N. The full InChI is InChI=1S/C30H38O4Si/c1-28(2,3)35(24-13-9-7-10-14-24,25-15-11-8-12-16-25)34-21-22-19-23-17-18-29(4,5)26(31)30(23,20-22)27(32)33-6/h7-16,19,23H,17-18,20-21H2,1-6H3/t23-,30-/m0/s1.
What are the key properties of methyl (3aS,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,5-dimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate?
methyl (3aS,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,5-dimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate has a molecular weight of 490.72 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,5-dimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate is sourced from PubChem (CID 102280155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).