(4S)-4-benzyl-3-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-trityloxypentanoyl]-1,3-oxazolidin-2-one

C42H51NO5Si — CID 140519869

IUPAC(4S)-4-benzyl-3-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-trityloxypentanoyl]-1,3-oxazolidin-2-one
SMILESC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H51NO5Si/c1-31(29-47-42(34-22-14-9-15-23-34,35-24-16-10-17-25-35)36-26-18-11-19-27-36)38(48-49(6,7)41(3,4)5)32(2)39(44)43-37(30-46-40(43)45)28-33-20-12-8-13-21-33/h8-27,31-32,37-38H,28-30H2,1-7H3/t31-,32-,37-,38+/m0/s1
InChIKeyXWIYGGMGHXULHU-HCBCFAOASA-N
MW677.96 g/mol
LogP9.25
Rot. Bonds13

About (4S)-4-benzyl-3-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-trityloxypentanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-trityloxypentanoyl]-1,3-oxazolidin-2-one (PubChem CID 140519869) has the molecular formula C42H51NO5Si and a molecular weight of 677.96 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-trityloxypentanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-trityloxypentanoyl]-1,3-oxazolidin-2-one
PubChem CID140519869
Molecular FormulaC42H51NO5Si
Molecular Weight677.96 g/mol
Exact Mass677.35
IUPAC Name(4S)-4-benzyl-3-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-trityloxypentanoyl]-1,3-oxazolidin-2-one
SMILESC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H51NO5Si/c1-31(29-47-42(34-22-14-9-15-23-34,35-24-16-10-17-25-35)36-26-18-11-19-27-36)38(48-49(6,7)41(3,4)5)32(2)39(44)43-37(30-46-40(43)45)28-33-20-12-8-13-21-33/h8-27,31-32,37-38H,28-30H2,1-7H3/t31-,32-,37-,38+/m0/s1
InChIKeyXWIYGGMGHXULHU-HCBCFAOASA-N
XLogP9.25
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.96
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-trityloxypentanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-trityloxypentanoyl]-1,3-oxazolidin-2-one (CID 140519869) is (4S)-4-benzyl-3-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-trityloxypentanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-trityloxypentanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-trityloxypentanoyl]-1,3-oxazolidin-2-one is C[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-trityloxypentanoyl]-1,3-oxazolidin-2-one?
The InChIKey is XWIYGGMGHXULHU-HCBCFAOASA-N. The full InChI is InChI=1S/C42H51NO5Si/c1-31(29-47-42(34-22-14-9-15-23-34,35-24-16-10-17-25-35)36-26-18-11-19-27-36)38(48-49(6,7)41(3,4)5)32(2)39(44)43-37(30-46-40(43)45)28-33-20-12-8-13-21-33/h8-27,31-32,37-38H,28-30H2,1-7H3/t31-,32-,37-,38+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-trityloxypentanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-trityloxypentanoyl]-1,3-oxazolidin-2-one has a molecular weight of 677.96 g/mol, XLogP of 9.25, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-trityloxypentanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 140519869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).