(4S)-4-benzyl-3-[(2S,3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-tris(phenylmethoxy)hexanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one

C45H57NO8Si — CID 102217320

IUPAC(4S)-4-benzyl-3-[(2S,3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-tris(phenylmethoxy)hexanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C(=O)[C@@H](OCc2ccccc2)[C@@H](O)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[Si](C)(C)C(C)(C)C)[C@H]1Cc1ccccc1
InChIInChI=1S/C45H57NO8Si/c1-44(2,3)55(6,7)54-37(32-50-29-34-22-14-9-15-23-34)40(51-30-35-24-16-10-17-25-35)39(47)41(52-31-36-26-18-11-19-27-36)42(48)46-38(45(4,5)53-43(46)49)28-33-20-12-8-13-21-33/h8-27,37-41,47H,28-32H2,1-7H3/t37-,38+,39+,40+,41+/m1/s1
InChIKeyMBMFOIOYUWMLPS-ORLFITTNSA-N
MW768.04 g/mol
LogP8.49
Rot. Bonds18

About (4S)-4-benzyl-3-[(2S,3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-tris(phenylmethoxy)hexanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S,3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-tris(phenylmethoxy)hexanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one (PubChem CID 102217320) has the molecular formula C45H57NO8Si and a molecular weight of 768.04 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-tris(phenylmethoxy)hexanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S,3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-tris(phenylmethoxy)hexanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
PubChem CID102217320
Molecular FormulaC45H57NO8Si
Molecular Weight768.04 g/mol
Exact Mass767.39
IUPAC Name(4S)-4-benzyl-3-[(2S,3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-tris(phenylmethoxy)hexanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C(=O)[C@@H](OCc2ccccc2)[C@@H](O)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[Si](C)(C)C(C)(C)C)[C@H]1Cc1ccccc1
InChIInChI=1S/C45H57NO8Si/c1-44(2,3)55(6,7)54-37(32-50-29-34-22-14-9-15-23-34)40(51-30-35-24-16-10-17-25-35)39(47)41(52-31-36-26-18-11-19-27-36)42(48)46-38(45(4,5)53-43(46)49)28-33-20-12-8-13-21-33/h8-27,37-41,47H,28-32H2,1-7H3/t37-,38+,39+,40+,41+/m1/s1
InChIKeyMBMFOIOYUWMLPS-ORLFITTNSA-N
XLogP8.49
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.04
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S)-4-benzyl-3-[(2S,3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-tris(phenylmethoxy)hexanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-tris(phenylmethoxy)hexanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S,3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-tris(phenylmethoxy)hexanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one (CID 102217320) is (4S)-4-benzyl-3-[(2S,3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-tris(phenylmethoxy)hexanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S,3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-tris(phenylmethoxy)hexanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S,3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-tris(phenylmethoxy)hexanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one is CC1(C)OC(=O)N(C(=O)[C@@H](OCc2ccccc2)[C@@H](O)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[Si](C)(C)C(C)(C)C)[C@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(2S,3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-tris(phenylmethoxy)hexanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The InChIKey is MBMFOIOYUWMLPS-ORLFITTNSA-N. The full InChI is InChI=1S/C45H57NO8Si/c1-44(2,3)55(6,7)54-37(32-50-29-34-22-14-9-15-23-34)40(51-30-35-24-16-10-17-25-35)39(47)41(52-31-36-26-18-11-19-27-36)42(48)46-38(45(4,5)53-43(46)49)28-33-20-12-8-13-21-33/h8-27,37-41,47H,28-32H2,1-7H3/t37-,38+,39+,40+,41+/m1/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S,3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-tris(phenylmethoxy)hexanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S,3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-tris(phenylmethoxy)hexanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 768.04 g/mol, XLogP of 8.49, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S,3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-tris(phenylmethoxy)hexanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 102217320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).