3-[(2S,3S,4S)-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methylhex-5-enoyl]-1,3-oxazolidin-2-one

C36H51NO7Si — CID 134931116

IUPAC3-[(2S,3S,4S)-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methylhex-5-enoyl]-1,3-oxazolidin-2-one
SMILESC=C[C@H](C)[C@H](O)[C@H](C(=O)N1CCOC1=O)[C@@H]1OC(C)(C)O[C@H]([C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1C
InChIInChI=1S/C36H51NO7Si/c1-10-24(2)30(38)29(33(39)37-21-22-41-34(37)40)32-26(4)31(43-36(8,9)44-32)25(3)23-42-45(35(5,6)7,27-17-13-11-14-18-27)28-19-15-12-16-20-28/h10-20,24-26,29-32,38H,1,21-23H2,2-9H3/t24-,25+,26+,29-,30-,31+,32+/m0/s1
InChIKeyFKDKVTVURYZMNQ-KGYJJIKDSA-N
MW637.89 g/mol
LogP5.13
Rot. Bonds11

About 3-[(2S,3S,4S)-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methylhex-5-enoyl]-1,3-oxazolidin-2-one

3-[(2S,3S,4S)-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methylhex-5-enoyl]-1,3-oxazolidin-2-one (PubChem CID 134931116) has the molecular formula C36H51NO7Si and a molecular weight of 637.89 g/mol. Its IUPAC name is 3-[(2S,3S,4S)-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methylhex-5-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(2S,3S,4S)-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methylhex-5-enoyl]-1,3-oxazolidin-2-one
PubChem CID134931116
Molecular FormulaC36H51NO7Si
Molecular Weight637.89 g/mol
Exact Mass637.34
IUPAC Name3-[(2S,3S,4S)-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methylhex-5-enoyl]-1,3-oxazolidin-2-one
SMILESC=C[C@H](C)[C@H](O)[C@H](C(=O)N1CCOC1=O)[C@@H]1OC(C)(C)O[C@H]([C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1C
InChIInChI=1S/C36H51NO7Si/c1-10-24(2)30(38)29(33(39)37-21-22-41-34(37)40)32-26(4)31(43-36(8,9)44-32)25(3)23-42-45(35(5,6)7,27-17-13-11-14-18-27)28-19-15-12-16-20-28/h10-20,24-26,29-32,38H,1,21-23H2,2-9H3/t24-,25+,26+,29-,30-,31+,32+/m0/s1
InChIKeyFKDKVTVURYZMNQ-KGYJJIKDSA-N
XLogP5.13
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.89
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(2S,3S,4S)-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methylhex-5-enoyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4S)-4-benzyl-3-[(2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-hydroxy-4-methylheptanoyl]-1,3-oxazolidin-2-one
CID 25053808
(4R)-4-benzyl-3-[(2R,3S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,6-dimethyl-7-phenylmethoxyheptanoyl]-1,3-oxazolidin-2-one
CID 25112697
(4S)-4-benzyl-3-[(2S,3R,6S,7S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,6,8-trimethyl-7-(oxan-2-yloxy)nonanoyl]-1,3-oxazolidin-2-one
CID 134863669
(2R)-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propanal
CID 134880367
(4R)-4-benzyl-3-[(2R)-2-[(2S,4S,5R,6S)-6-[(2S,6R,7S,8R,9R)-7-hydroxy-6,8-dimethyl-4-methylidene-5-oxo-9-tri(propan-2-yl)silyloxydecan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]propanoyl]-1,3-oxazolidin-2-one
CID 134901571
1-[(2S,3R,4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3-hydroxy-4,6-dimethyl-5-triethylsilyloxyheptanoyl]pyrrolidin-2-one
CID 134904555
3-[(2S,3R,4R)-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methylhex-5-enoyl]-1,3-oxazolidin-2-one
CID 134931115
(4R)-4-benzyl-3-[4-[(4S,6R)-2,2-dimethyl-6-[(1R,2R)-2-methylcyclopropyl]-1,3-dioxan-4-yl]-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one
CID 145945174
(4R)-4-benzyl-3-[4-[(4S,6S)-2,2-dimethyl-6-[(1R,2R)-2-methylcyclopropyl]-1,3-dioxan-4-yl]-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one
CID 145945185
tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(1R)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrolidine-1-carboxylate
CID 10507267
tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(1S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrolidine-1-carboxylate
CID 10650695
(4R)-4-benzyl-3-[(2R,3S)-5-(tert-butyl-methoxy-phenylsilyl)oxy-2-ethenyl-3-hydroxypentanoyl]-1,3-oxazolidin-2-one
CID 59094974

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,4S)-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methylhex-5-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(2S,3S,4S)-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methylhex-5-enoyl]-1,3-oxazolidin-2-one (CID 134931116) is 3-[(2S,3S,4S)-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methylhex-5-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(2S,3S,4S)-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methylhex-5-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(2S,3S,4S)-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methylhex-5-enoyl]-1,3-oxazolidin-2-one is C=C[C@H](C)[C@H](O)[C@H](C(=O)N1CCOC1=O)[C@@H]1OC(C)(C)O[C@H]([C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1C.
What is the InChIKey of 3-[(2S,3S,4S)-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methylhex-5-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is FKDKVTVURYZMNQ-KGYJJIKDSA-N. The full InChI is InChI=1S/C36H51NO7Si/c1-10-24(2)30(38)29(33(39)37-21-22-41-34(37)40)32-26(4)31(43-36(8,9)44-32)25(3)23-42-45(35(5,6)7,27-17-13-11-14-18-27)28-19-15-12-16-20-28/h10-20,24-26,29-32,38H,1,21-23H2,2-9H3/t24-,25+,26+,29-,30-,31+,32+/m0/s1.
What are the key properties of 3-[(2S,3S,4S)-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methylhex-5-enoyl]-1,3-oxazolidin-2-one?
3-[(2S,3S,4S)-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methylhex-5-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 637.89 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,4S)-2-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methylhex-5-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 134931116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).