1-O-benzyl 2-O-methyl (2S,3aR,4R,5R,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-4-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate

C30H46N2O7Si — CID 5461393

IUPAC1-O-benzyl 2-O-methyl (2S,3aR,4R,5R,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-4-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(O)[C@H](CC(=O)N3CCCC3)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C30H46N2O7Si/c1-29(2,3)40(5,6)39-24-14-15-25-30(36,22(24)18-26(33)31-16-10-11-17-31)19-23(27(34)37-4)32(25)28(35)38-20-21-12-8-7-9-13-21/h7-9,12-13,22-25,36H,10-11,14-20H2,1-6H3/t22-,23+,24-,25-,30-/m1/s1
InChIKeyNTMSWPTUUWWCRK-JEVVPESVSA-N
MW574.79 g/mol
LogP4.48
Rot. Bonds7

About 1-O-benzyl 2-O-methyl (2S,3aR,4R,5R,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-4-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,3aR,4R,5R,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-4-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate (PubChem CID 5461393) has the molecular formula C30H46N2O7Si and a molecular weight of 574.79 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,3aR,4R,5R,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-4-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,3aR,4R,5R,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-4-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate
PubChem CID5461393
Molecular FormulaC30H46N2O7Si
Molecular Weight574.79 g/mol
Exact Mass574.31
IUPAC Name1-O-benzyl 2-O-methyl (2S,3aR,4R,5R,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-4-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(O)[C@H](CC(=O)N3CCCC3)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C30H46N2O7Si/c1-29(2,3)40(5,6)39-24-14-15-25-30(36,22(24)18-26(33)31-16-10-11-17-31)19-23(27(34)37-4)32(25)28(35)38-20-21-12-8-7-9-13-21/h7-9,12-13,22-25,36H,10-11,14-20H2,1-6H3/t22-,23+,24-,25-,30-/m1/s1
InChIKeyNTMSWPTUUWWCRK-JEVVPESVSA-N
XLogP4.48
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.79
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-O-benzyl 2-O-methyl (2S,3aR,4R,5R,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-4-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,3aR,4R,5R,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-4-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,3aR,4R,5R,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-4-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate (CID 5461393) is 1-O-benzyl 2-O-methyl (2S,3aR,4R,5R,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-4-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,3aR,4R,5R,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-4-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,3aR,4R,5R,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-4-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@]2(O)[C@H](CC(=O)N3CCCC3)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@H]2N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,3aR,4R,5R,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-4-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate?
The InChIKey is NTMSWPTUUWWCRK-JEVVPESVSA-N. The full InChI is InChI=1S/C30H46N2O7Si/c1-29(2,3)40(5,6)39-24-14-15-25-30(36,22(24)18-26(33)31-16-10-11-17-31)19-23(27(34)37-4)32(25)28(35)38-20-21-12-8-7-9-13-21/h7-9,12-13,22-25,36H,10-11,14-20H2,1-6H3/t22-,23+,24-,25-,30-/m1/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,3aR,4R,5R,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-4-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,3aR,4R,5R,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-4-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate has a molecular weight of 574.79 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S,3aR,4R,5R,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-4-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate is sourced from PubChem (CID 5461393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).