(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-triethylsilyloxyundecane-1,5-dione

C45H73NO11Si2 — CID 42625118

IUPAC(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-triethylsilyloxyundecane-1,5-dione
SMILESCC[Si](CC)(CC)OCC(C)(C)[C@H](OCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CC(=O)C[C@@H](OC)[C@H](OCOC)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C45H73NO11Si2/c1-13-59(14-2,15-3)56-31-45(7,8)41(53-29-34-24-20-17-21-25-34)39(57-58(11,12)44(4,5)6)37(48)27-36(47)28-38(52-10)40(55-32-51-9)42(49)46-35(30-54-43(46)50)26-33-22-18-16-19-23-33/h16-25,35,37-41,48H,13-15,26-32H2,1-12H3/t35-,37+,38+,39+,40-,41+/m0/s1
InChIKeyVPCPKDQLIUGOAF-RPZTYGMESA-N
MW860.25 g/mol
LogP8.31
Rot. Bonds26

About (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-triethylsilyloxyundecane-1,5-dione

(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-triethylsilyloxyundecane-1,5-dione (PubChem CID 42625118) has the molecular formula C45H73NO11Si2 and a molecular weight of 860.25 g/mol. Its IUPAC name is (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-triethylsilyloxyundecane-1,5-dione.

Molecular Properties

Compound Name(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-triethylsilyloxyundecane-1,5-dione
PubChem CID42625118
Molecular FormulaC45H73NO11Si2
Molecular Weight860.25 g/mol
Exact Mass859.47
IUPAC Name(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-triethylsilyloxyundecane-1,5-dione
SMILESCC[Si](CC)(CC)OCC(C)(C)[C@H](OCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CC(=O)C[C@@H](OC)[C@H](OCOC)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C45H73NO11Si2/c1-13-59(14-2,15-3)56-31-45(7,8)41(53-29-34-24-20-17-21-25-34)39(57-58(11,12)44(4,5)6)37(48)27-36(47)28-38(52-10)40(55-32-51-9)42(49)46-35(30-54-43(46)50)26-33-22-18-16-19-23-33/h16-25,35,37-41,48H,13-15,26-32H2,1-12H3/t35-,37+,38+,39+,40-,41+/m0/s1
InChIKeyVPCPKDQLIUGOAF-RPZTYGMESA-N
XLogP8.31
TPSA139.29 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.25
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (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-triethylsilyloxyundecane-1,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-triethylsilyloxyundecane-1,5-dione?
The IUPAC name of (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-triethylsilyloxyundecane-1,5-dione (CID 42625118) is (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-triethylsilyloxyundecane-1,5-dione.
What is the SMILES notation for (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-triethylsilyloxyundecane-1,5-dione?
The canonical SMILES for (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-triethylsilyloxyundecane-1,5-dione is CC[Si](CC)(CC)OCC(C)(C)[C@H](OCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CC(=O)C[C@@H](OC)[C@H](OCOC)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (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-triethylsilyloxyundecane-1,5-dione?
The InChIKey is VPCPKDQLIUGOAF-RPZTYGMESA-N. The full InChI is InChI=1S/C45H73NO11Si2/c1-13-59(14-2,15-3)56-31-45(7,8)41(53-29-34-24-20-17-21-25-34)39(57-58(11,12)44(4,5)6)37(48)27-36(47)28-38(52-10)40(55-32-51-9)42(49)46-35(30-54-43(46)50)26-33-22-18-16-19-23-33/h16-25,35,37-41,48H,13-15,26-32H2,1-12H3/t35-,37+,38+,39+,40-,41+/m0/s1.
What are the key properties of (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-triethylsilyloxyundecane-1,5-dione?
(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-triethylsilyloxyundecane-1,5-dione has a molecular weight of 860.25 g/mol, XLogP of 8.31, 26 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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-triethylsilyloxyundecane-1,5-dione is sourced from PubChem (CID 42625118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).