6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate

C31H45NO9Si — CID 5461383

IUPAC6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(OC3CCCCO3)[C@@H]3CC(=O)O[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C31H45NO9Si/c1-30(2,3)42(5,6)41-23-17-24-31(21-16-25(33)39-27(21)23,40-26-14-10-11-15-37-26)18-22(28(34)36-4)32(24)29(35)38-19-20-12-8-7-9-13-20/h7-9,12-13,21-24,26-27H,10-11,14-19H2,1-6H3/t21-,22+,23-,24-,26?,27+,31-/m1/s1
InChIKeySEDZYBMAJVNADK-IUNNKOFDSA-N
MW603.79 g/mol
LogP4.95
Rot. Bonds7

About 6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate

6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate (PubChem CID 5461383) has the molecular formula C31H45NO9Si and a molecular weight of 603.79 g/mol. Its IUPAC name is 6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate.

Molecular Properties

Compound Name6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate
PubChem CID5461383
Molecular FormulaC31H45NO9Si
Molecular Weight603.79 g/mol
Exact Mass603.29
IUPAC Name6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(OC3CCCCO3)[C@@H]3CC(=O)O[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C31H45NO9Si/c1-30(2,3)42(5,6)41-23-17-24-31(21-16-25(33)39-27(21)23,40-26-14-10-11-15-37-26)18-22(28(34)36-4)32(24)29(35)38-19-20-12-8-7-9-13-20/h7-9,12-13,21-24,26-27H,10-11,14-19H2,1-6H3/t21-,22+,23-,24-,26?,27+,31-/m1/s1
InChIKeySEDZYBMAJVNADK-IUNNKOFDSA-N
XLogP4.95
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.79
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate with MolForge

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Related Compounds

1-O-benzyl 2-O-methyl (2S,3aR,4R,5S,6R,7aR)-4-[2-(dimethylamino)-2-oxoethyl]-5,6-dihydroxy-3a-(oxan-2-yloxy)-3,4,5,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate
CID 5461381
1-O-benzyl 2-O-methyl (2S,3aR)-7,7-dimethyl-3a-(oxan-2-yloxy)-6-oxo-3,7a-dihydro-2H-indole-1,2-dicarboxylate
CID 5461378
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-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
2-O-benzyl 1-O-methyl (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[4.1.0]heptane-1,2-dicarboxylate
CID 56849516
1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate
CID 169225497
benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11036265
4-O-benzyl 5-O-tert-butyl (3aR,5S,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4,5-dicarboxylate
CID 134842124
1-O-benzyl 2-O-methyl (2R,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
CID 57408271
5-O-benzyl 4-O-methyl (1R,4S,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate
CID 68577718
benzyl (2S,3aS,6aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate
CID 162782558
1-O-benzyl 2-O-methyl (2S,5R)-5-[dimethyl(phenyl)silyl]pyrrolidine-1,2-dicarboxylate
CID 134969955

Frequently Asked Questions

What is the IUPAC name of 6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate?
The IUPAC name of 6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate (CID 5461383) is 6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate.
What is the SMILES notation for 6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate?
The canonical SMILES for 6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate is COC(=O)[C@@H]1C[C@@]2(OC3CCCCO3)[C@@H]3CC(=O)O[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2N1C(=O)OCc1ccccc1.
What is the InChIKey of 6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate?
The InChIKey is SEDZYBMAJVNADK-IUNNKOFDSA-N. The full InChI is InChI=1S/C31H45NO9Si/c1-30(2,3)42(5,6)41-23-17-24-31(21-16-25(33)39-27(21)23,40-26-14-10-11-15-37-26)18-22(28(34)36-4)32(24)29(35)38-19-20-12-8-7-9-13-20/h7-9,12-13,21-24,26-27H,10-11,14-19H2,1-6H3/t21-,22+,23-,24-,26?,27+,31-/m1/s1.
What are the key properties of 6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate?
6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate has a molecular weight of 603.79 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate is sourced from PubChem (CID 5461383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).