tert-butyl (2S,2aS,7aS)-2-benzoyl-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-phenyloxeto[2,3-b]indole-7-carboxylate

C41H47NO6Si — CID 165416736

IUPACtert-butyl (2S,2aS,7aS)-2-benzoyl-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-phenyloxeto[2,3-b]indole-7-carboxylate
SMILESCOc1ccc2c(c1)[C@]1(Cc3ccccc3)[C@@](O[Si](C)(C)C(C)(C)C)(O[C@@]1(C(=O)c1ccccc1)c1ccccc1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C41H47NO6Si/c1-37(2,3)46-36(44)42-34-26-25-32(45-7)27-33(34)39(28-29-19-13-10-14-20-29)40(31-23-17-12-18-24-31,35(43)30-21-15-11-16-22-30)47-41(39,42)48-49(8,9)38(4,5)6/h10-27H,28H2,1-9H3/t39-,40+,41-/m0/s1
InChIKeyPFGRGYOKJJXUNL-HMVVSKLPSA-N
MW677.91 g/mol
LogP9.41
Rot. Bonds8

About tert-butyl (2S,2aS,7aS)-2-benzoyl-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-phenyloxeto[2,3-b]indole-7-carboxylate

tert-butyl (2S,2aS,7aS)-2-benzoyl-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-phenyloxeto[2,3-b]indole-7-carboxylate (PubChem CID 165416736) has the molecular formula C41H47NO6Si and a molecular weight of 677.91 g/mol. Its IUPAC name is tert-butyl (2S,2aS,7aS)-2-benzoyl-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-phenyloxeto[2,3-b]indole-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,2aS,7aS)-2-benzoyl-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-phenyloxeto[2,3-b]indole-7-carboxylate
PubChem CID165416736
Molecular FormulaC41H47NO6Si
Molecular Weight677.91 g/mol
Exact Mass677.32
IUPAC Nametert-butyl (2S,2aS,7aS)-2-benzoyl-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-phenyloxeto[2,3-b]indole-7-carboxylate
SMILESCOc1ccc2c(c1)[C@]1(Cc3ccccc3)[C@@](O[Si](C)(C)C(C)(C)C)(O[C@@]1(C(=O)c1ccccc1)c1ccccc1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C41H47NO6Si/c1-37(2,3)46-36(44)42-34-26-25-32(45-7)27-33(34)39(28-29-19-13-10-14-20-29)40(31-23-17-12-18-24-31,35(43)30-21-15-11-16-22-30)47-41(39,42)48-49(8,9)38(4,5)6/h10-27H,28H2,1-9H3/t39-,40+,41-/m0/s1
InChIKeyPFGRGYOKJJXUNL-HMVVSKLPSA-N
XLogP9.41
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.91
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2aS,7aS)-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-2,2-bis[3-(trifluoromethyl)phenyl]oxeto[2,3-b]indole-7-carboxylate
CID 165416728
tert-butyl (1R,9S,10S)-6-methoxy-12-oxo-9-(2-phenylmethoxyethyl)-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate
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tert-butyl 1-benzyl-7-methoxy-2-oxo-3,9-dihydroindeno[1,2-b]pyrazine-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,2aS,7aS)-2-benzoyl-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-phenyloxeto[2,3-b]indole-7-carboxylate?
The IUPAC name of tert-butyl (2S,2aS,7aS)-2-benzoyl-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-phenyloxeto[2,3-b]indole-7-carboxylate (CID 165416736) is tert-butyl (2S,2aS,7aS)-2-benzoyl-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-phenyloxeto[2,3-b]indole-7-carboxylate.
What is the SMILES notation for tert-butyl (2S,2aS,7aS)-2-benzoyl-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-phenyloxeto[2,3-b]indole-7-carboxylate?
The canonical SMILES for tert-butyl (2S,2aS,7aS)-2-benzoyl-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-phenyloxeto[2,3-b]indole-7-carboxylate is COc1ccc2c(c1)[C@]1(Cc3ccccc3)[C@@](O[Si](C)(C)C(C)(C)C)(O[C@@]1(C(=O)c1ccccc1)c1ccccc1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,2aS,7aS)-2-benzoyl-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-phenyloxeto[2,3-b]indole-7-carboxylate?
The InChIKey is PFGRGYOKJJXUNL-HMVVSKLPSA-N. The full InChI is InChI=1S/C41H47NO6Si/c1-37(2,3)46-36(44)42-34-26-25-32(45-7)27-33(34)39(28-29-19-13-10-14-20-29)40(31-23-17-12-18-24-31,35(43)30-21-15-11-16-22-30)47-41(39,42)48-49(8,9)38(4,5)6/h10-27H,28H2,1-9H3/t39-,40+,41-/m0/s1.
What are the key properties of tert-butyl (2S,2aS,7aS)-2-benzoyl-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-phenyloxeto[2,3-b]indole-7-carboxylate?
tert-butyl (2S,2aS,7aS)-2-benzoyl-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-phenyloxeto[2,3-b]indole-7-carboxylate has a molecular weight of 677.91 g/mol, XLogP of 9.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,2aS,7aS)-2-benzoyl-2a-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-phenyloxeto[2,3-b]indole-7-carboxylate is sourced from PubChem (CID 165416736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).