(4R,5S)-3-[(3S)-3-[(4R,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one

C30H45NO7Si — CID 134839705

IUPAC(4R,5S)-3-[(3S)-3-[(4R,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one
SMILESC#C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1[C@@H](O)C(C)(C)C(=O)N1C(=O)O[C@@H](C)[C@H]1c1ccccc1
InChIInChI=1S/C30H45NO7Si/c1-13-30(10,38-39(11,12)27(3,4)5)24-22(36-29(8,9)37-24)23(32)28(6,7)25(33)31-21(19(2)35-26(31)34)20-17-15-14-16-18-20/h1,14-19,21-24,32H,2-12H3/t19-,21-,22+,23+,24+,30+/m0/s1
InChIKeyNLSXIQYMCCBVDN-ROIVDYBFSA-N
MW559.78 g/mol
LogP5.42
Rot. Bonds7

About (4R,5S)-3-[(3S)-3-[(4R,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one

(4R,5S)-3-[(3S)-3-[(4R,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 134839705) has the molecular formula C30H45NO7Si and a molecular weight of 559.78 g/mol. Its IUPAC name is (4R,5S)-3-[(3S)-3-[(4R,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-[(3S)-3-[(4R,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one
PubChem CID134839705
Molecular FormulaC30H45NO7Si
Molecular Weight559.78 g/mol
Exact Mass559.30
IUPAC Name(4R,5S)-3-[(3S)-3-[(4R,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one
SMILESC#C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1[C@@H](O)C(C)(C)C(=O)N1C(=O)O[C@@H](C)[C@H]1c1ccccc1
InChIInChI=1S/C30H45NO7Si/c1-13-30(10,38-39(11,12)27(3,4)5)24-22(36-29(8,9)37-24)23(32)28(6,7)25(33)31-21(19(2)35-26(31)34)20-17-15-14-16-18-20/h1,14-19,21-24,32H,2-12H3/t19-,21-,22+,23+,24+,30+/m0/s1
InChIKeyNLSXIQYMCCBVDN-ROIVDYBFSA-N
XLogP5.42
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.78
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,5S)-3-[(3S)-3-[(4R,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4R)-3-[(2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 118423801
(5S)-1-benzyl-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 11038157
(4S,5R)-3-[(2S)-3-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11180704
(4R,5S)-3-[(3S)-3-[(4R,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one
CID 71726099
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R)-1-hydroxy-2-methyl-3-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl]pyrrolidine-1-carboxylate
CID 90091057
(4R)-3-[(2S)-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2-methylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 118423803
tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R)-1-hydroxy-2-methyl-3-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl]pyrrolidine-1-carboxylate
CID 173586565
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R)-1-hydroxy-2-methyl-3-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)propyl]pyrrolidine-1-carboxylate
CID 173586566
(4S)-4-benzyl-3-[(2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one
CID 11145915
(4R,5S)-3-[(3S)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one
CID 71725812
(4R,5S)-3-[(3S)-3-[(4R,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one
CID 71726100

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[(3S)-3-[(4R,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-[(3S)-3-[(4R,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one (CID 134839705) is (4R,5S)-3-[(3S)-3-[(4R,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-[(3S)-3-[(4R,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-[(3S)-3-[(4R,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one is C#C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1[C@@H](O)C(C)(C)C(=O)N1C(=O)O[C@@H](C)[C@H]1c1ccccc1.
What is the InChIKey of (4R,5S)-3-[(3S)-3-[(4R,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is NLSXIQYMCCBVDN-ROIVDYBFSA-N. The full InChI is InChI=1S/C30H45NO7Si/c1-13-30(10,38-39(11,12)27(3,4)5)24-22(36-29(8,9)37-24)23(32)28(6,7)25(33)31-21(19(2)35-26(31)34)20-17-15-14-16-18-20/h1,14-19,21-24,32H,2-12H3/t19-,21-,22+,23+,24+,30+/m0/s1.
What are the key properties of (4R,5S)-3-[(3S)-3-[(4R,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-[(3S)-3-[(4R,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 559.78 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(3S)-3-[(4R,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoyl]-5-methyl-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 134839705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).