1-[(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]ethanone

C32H53N3O6Si — CID 159704724

IUPAC1-[(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]ethanone
SMILESCCC1O[C@@H](O[Si](C)(C)C(C)(C)C(C)C)C(N=[N+]=[N-])[C@@H](C)[C@@H]1O[C@@H]1OC(C(C)=O)[C@@H](C)[C@@H](OCc2ccccc2)C1C
InChIInChI=1S/C32H53N3O6Si/c1-12-25-29(20(4)26(34-35-33)31(38-25)41-42(10,11)32(8,9)19(2)3)40-30-22(6)27(21(5)28(39-30)23(7)36)37-18-24-16-14-13-15-17-24/h13-17,19-22,25-31H,12,18H2,1-11H3/t20-,21+,22?,25?,26?,27-,28?,29+,30+,31+/m1/s1
InChIKeyMYBHWLLKOAVLEK-VGBBOULXSA-N
MW603.88 g/mol
LogP7.65
Rot. Bonds12

About 1-[(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]ethanone

1-[(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]ethanone (PubChem CID 159704724) has the molecular formula C32H53N3O6Si and a molecular weight of 603.88 g/mol. Its IUPAC name is 1-[(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]ethanone
PubChem CID159704724
Molecular FormulaC32H53N3O6Si
Molecular Weight603.88 g/mol
Exact Mass603.37
IUPAC Name1-[(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]ethanone
SMILESCCC1O[C@@H](O[Si](C)(C)C(C)(C)C(C)C)C(N=[N+]=[N-])[C@@H](C)[C@@H]1O[C@@H]1OC(C(C)=O)[C@@H](C)[C@@H](OCc2ccccc2)C1C
InChIInChI=1S/C32H53N3O6Si/c1-12-25-29(20(4)26(34-35-33)31(38-25)41-42(10,11)32(8,9)19(2)3)40-30-22(6)27(21(5)28(39-30)23(7)36)37-18-24-16-14-13-15-17-24/h13-17,19-22,25-31H,12,18H2,1-11H3/t20-,21+,22?,25?,26?,27-,28?,29+,30+,31+/m1/s1
InChIKeyMYBHWLLKOAVLEK-VGBBOULXSA-N
XLogP7.65
TPSA111.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.88
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-[(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]ethanone with MolForge

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Related Compounds

1-[(3S,4S,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3-hydroxy-5-methyl-4-phenylmethoxyoxan-2-yl]ethanone
CID 158262239
[(2R,3S,4R,5R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 102167538
(3S,4R,6S)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol
CID 158492021
[(2S,4R,5R)-3-azido-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] prop-2-enyl carbonate
CID 146031549
[(2R,4S,5R)-6-acetyl-2-[(3R,4R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] 4-oxopentanoate
CID 58242452
methyl (3S,4R,6R)-3-[(2R,4S,5S)-3-azido-6-ethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-[(3S,5S,6S)-5-azido-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 89172691
[(3S,4R,6S)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-5-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-4-methyl-5-[(2S,4R,5R)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-methyloxan-2-yl]methyl acetate
CID 158664687
[(2R,4R,5S)-6-acetyl-2-[(3S,5S,6R)-6-[(3S,6R)-2-acetyl-5-acetyloxy-6-[(2S,3S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2-ethyl-4-methyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-5-azido-2-ethyl-4-methyloxan-3-yl]oxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 161498987
[(2R,4R,5R,6S)-3-azido-5-[(2S,4S,5S)-4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxy-(2,3-dimethylbutan-2-yl)-dimethylsilane
CID 160542952
[(2R,3S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 86587178
[(2R,4S,5S)-4-azido-6-ethyl-3,5-dimethyloxan-2-yl] acetate;[(2S,4S,5S)-4-azido-6-ethyl-5-methyl-3-phenylmethoxyoxan-2-yl] acetate
CID 160877590
[(3S,4R)-3-[(2S,4S,5R)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-4-methyl-5-[(2S,4R,5R)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-hydroxy-4-methyloxan-2-yl]methyl acetate
CID 159329809

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]ethanone?
The IUPAC name of 1-[(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]ethanone (CID 159704724) is 1-[(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]ethanone.
What is the SMILES notation for 1-[(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]ethanone?
The canonical SMILES for 1-[(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]ethanone is CCC1O[C@@H](O[Si](C)(C)C(C)(C)C(C)C)C(N=[N+]=[N-])[C@@H](C)[C@@H]1O[C@@H]1OC(C(C)=O)[C@@H](C)[C@@H](OCc2ccccc2)C1C.
What is the InChIKey of 1-[(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]ethanone?
The InChIKey is MYBHWLLKOAVLEK-VGBBOULXSA-N. The full InChI is InChI=1S/C32H53N3O6Si/c1-12-25-29(20(4)26(34-35-33)31(38-25)41-42(10,11)32(8,9)19(2)3)40-30-22(6)27(21(5)28(39-30)23(7)36)37-18-24-16-14-13-15-17-24/h13-17,19-22,25-31H,12,18H2,1-11H3/t20-,21+,22?,25?,26?,27-,28?,29+,30+,31+/m1/s1.
What are the key properties of 1-[(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]ethanone?
1-[(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]ethanone has a molecular weight of 603.88 g/mol, XLogP of 7.65, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]ethanone is sourced from PubChem (CID 159704724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).