1-O-benzyl 2-O-methyl (2S,3aS,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate

C24H37NO5Si — CID 11224661

IUPAC1-O-benzyl 2-O-methyl (2S,3aS,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C24H37NO5Si/c1-24(2,3)31(5,6)30-19-13-12-18-14-21(22(26)28-4)25(20(18)15-19)23(27)29-16-17-10-8-7-9-11-17/h7-11,18-21H,12-16H2,1-6H3/t18-,19+,20-,21-/m0/s1
InChIKeyYUOSIZJKZSLWDS-WOZUAGRISA-N
MW447.65 g/mol
LogP5.13
Rot. Bonds5

About 1-O-benzyl 2-O-methyl (2S,3aS,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,3aS,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate (PubChem CID 11224661) has the molecular formula C24H37NO5Si and a molecular weight of 447.65 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,3aS,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,3aS,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
PubChem CID11224661
Molecular FormulaC24H37NO5Si
Molecular Weight447.65 g/mol
Exact Mass447.24
IUPAC Name1-O-benzyl 2-O-methyl (2S,3aS,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C24H37NO5Si/c1-24(2,3)31(5,6)30-19-13-12-18-14-21(22(26)28-4)25(20(18)15-19)23(27)29-16-17-10-8-7-9-11-17/h7-11,18-21H,12-16H2,1-6H3/t18-,19+,20-,21-/m0/s1
InChIKeyYUOSIZJKZSLWDS-WOZUAGRISA-N
XLogP5.13
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.65
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-benzyl 2-O-methyl (2S,3aS,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate with MolForge

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Related Compounds

1-O-benzyl 2-O-methyl (2S,7R,9R)-9-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-oxoazonane-1,2-dicarboxylate
CID 10839731
1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 86597994
benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 100997156
benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 160532130
1-O-[(4-methoxyphenyl)methyl] 2-O-methyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 69195632
dimethyl 2-[[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]propanedioate
CID 15671502
benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5S)-2-tert-butyl-1,2-oxazolidin-5-yl]pyrrolidine-1-carboxylate
CID 139743870
5-O-benzyl 4-O-methyl (1R,4S,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate
CID 68577718
1-O-benzyl 2-O-methyl (2R,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
CID 57408271
benzyl (1R,3R,4R,5S)-3-(acetyloxymethyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 23231497
1-O-benzyl 2-O-methyl (2S,5R)-5-[dimethyl(phenyl)silyl]pyrrolidine-1,2-dicarboxylate
CID 134969955
5-O-benzyl 6-O-methyl 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate
CID 5255538

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,3aS,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,3aS,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate (CID 11224661) is 1-O-benzyl 2-O-methyl (2S,3aS,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,3aS,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,3aS,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,3aS,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The InChIKey is YUOSIZJKZSLWDS-WOZUAGRISA-N. The full InChI is InChI=1S/C24H37NO5Si/c1-24(2,3)31(5,6)30-19-13-12-18-14-21(22(26)28-4)25(20(18)15-19)23(27)29-16-17-10-8-7-9-11-17/h7-11,18-21H,12-16H2,1-6H3/t18-,19+,20-,21-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,3aS,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,3aS,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate has a molecular weight of 447.65 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S,3aS,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate is sourced from PubChem (CID 11224661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).