(4S)-4-benzyl-3-[(2S,3R,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 102217319

IUPAC(4S)-4-benzyl-3-[(2S,3R,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-XGLMOPDYSA-N
MW768.04 g/mol
LogP8.49
Rot. Bonds18

About (4S)-4-benzyl-3-[(2S,3R,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,3R,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 102217319) has the molecular formula C45H57NO8Si and a molecular weight of 768.04 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3R,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,3R,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 CID102217319
Molecular FormulaC45H57NO8Si
Molecular Weight768.04 g/mol
Exact Mass767.39
IUPAC Name(4S)-4-benzyl-3-[(2S,3R,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-XGLMOPDYSA-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,3R,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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Launch Full Analysis

Related Compounds

(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
(4R)-4-benzyl-3-[(2S,3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyl-2-phenylmethoxyoct-7-enoyl]-1,3-oxazolidin-2-one
CID 11365094
(4R)-4-benzyl-3-[(4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanoyl]-1,3-oxazolidin-2-one
CID 68970239
(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10937055
(4S)-4-benzyl-3-[(E,2R)-2-tert-butyl-4-phenylbut-3-enoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 154719500
(4S)-4-benzyl-3-[(2S)-2-hydroxy-4-phenoxybutanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 102222881
(2S,3R,7R,8R,9S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-2-(methoxymethoxy)-10,10-dimethyl-9-phenylmethoxy-11-(phenylmethoxymethoxy)undecane-1,5-dione
CID 102481255
(4S)-4-benzyl-3-[(1S,2S,3R)-1-hydroxy-5-methyl-2-phenylmethoxy-3-triethylsilyloxyhexyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 177488825
2-(4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)hexyl-phenylmethoxyazanium
CID 22894176
methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-6-phenylmethoxyhexanoate
CID 15449425
(4R)-4-benzyl-3-(2-chloroacetyl)-5,5-dimethyl-1,3-oxazolidin-2-one
CID 11594357
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylmethoxybutanoate
CID 164887761

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,3R,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,3R,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 102217319) is (4S)-4-benzyl-3-[(2S,3R,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,3R,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,3R,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,3R,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-XGLMOPDYSA-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,3R,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,3R,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,3R,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 102217319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).