[(1R,3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-oxo-2,3,4,5,7,7a-hexahydro-1H-inden-1-yl] 2,2-dimethylpropanoate

C21H38O4Si — CID 11574503

IUPAC[(1R,3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-oxo-2,3,4,5,7,7a-hexahydro-1H-inden-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CCC(=O)C[C@@H]12
InChIInChI=1S/C21H38O4Si/c1-19(2,3)18(23)24-16-13-17(25-26(8,9)20(4,5)6)21(7)11-10-14(22)12-15(16)21/h15-17H,10-13H2,1-9H3/t15-,16+,17-,21-/m0/s1
InChIKeyPAJGQVYLGVWREV-DLRJPAPCSA-N
MW382.62 g/mol
LogP5.11
Rot. Bonds3

About [(1R,3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-oxo-2,3,4,5,7,7a-hexahydro-1H-inden-1-yl] 2,2-dimethylpropanoate

[(1R,3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-oxo-2,3,4,5,7,7a-hexahydro-1H-inden-1-yl] 2,2-dimethylpropanoate (PubChem CID 11574503) has the molecular formula C21H38O4Si and a molecular weight of 382.62 g/mol. Its IUPAC name is [(1R,3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-oxo-2,3,4,5,7,7a-hexahydro-1H-inden-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-oxo-2,3,4,5,7,7a-hexahydro-1H-inden-1-yl] 2,2-dimethylpropanoate
PubChem CID11574503
Molecular FormulaC21H38O4Si
Molecular Weight382.62 g/mol
Exact Mass382.25
IUPAC Name[(1R,3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-oxo-2,3,4,5,7,7a-hexahydro-1H-inden-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CCC(=O)C[C@@H]12
InChIInChI=1S/C21H38O4Si/c1-19(2,3)18(23)24-16-13-17(25-26(8,9)20(4,5)6)21(7)11-10-14(22)12-15(16)21/h15-17H,10-13H2,1-9H3/t15-,16+,17-,21-/m0/s1
InChIKeyPAJGQVYLGVWREV-DLRJPAPCSA-N
XLogP5.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.62
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-oxo-2,3,4,5,7,7a-hexahydro-1H-inden-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R,3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-oxo-2,3,4,5,7,7a-hexahydro-1H-inden-1-yl] 2,2-dimethylpropanoate (CID 11574503) is [(1R,3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-oxo-2,3,4,5,7,7a-hexahydro-1H-inden-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-oxo-2,3,4,5,7,7a-hexahydro-1H-inden-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-oxo-2,3,4,5,7,7a-hexahydro-1H-inden-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CCC(=O)C[C@@H]12.
What is the InChIKey of [(1R,3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-oxo-2,3,4,5,7,7a-hexahydro-1H-inden-1-yl] 2,2-dimethylpropanoate?
The InChIKey is PAJGQVYLGVWREV-DLRJPAPCSA-N. The full InChI is InChI=1S/C21H38O4Si/c1-19(2,3)18(23)24-16-13-17(25-26(8,9)20(4,5)6)21(7)11-10-14(22)12-15(16)21/h15-17H,10-13H2,1-9H3/t15-,16+,17-,21-/m0/s1.
What are the key properties of [(1R,3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-oxo-2,3,4,5,7,7a-hexahydro-1H-inden-1-yl] 2,2-dimethylpropanoate?
[(1R,3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-oxo-2,3,4,5,7,7a-hexahydro-1H-inden-1-yl] 2,2-dimethylpropanoate has a molecular weight of 382.62 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-oxo-2,3,4,5,7,7a-hexahydro-1H-inden-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11574503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).