[(2S,3R,5S)-5-[(2S,3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-ethanimidoyloxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate

C43H58N4O10Si — CID 146034396

IUPAC[(2S,3R,5S)-5-[(2S,3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-ethanimidoyloxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
SMILES[H]/N=C(\C)O[C@@H]1OC(C)[C@H](O[C@@H]2OC(COCc3ccccc3)[C@H](O[Si](C)(C)C(C)(C)C)C(OCc3ccccc3)[C@H]2N=[N+]=[N-])C(OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C43H58N4O10Si/c1-28-36(39(51-26-33-22-16-11-17-23-33)40(54-30(3)48)42(52-28)53-29(2)44)56-41-35(46-47-45)38(50-25-32-20-14-10-15-21-32)37(57-58(7,8)43(4,5)6)34(55-41)27-49-24-31-18-12-9-13-19-31/h9-23,28,34-42,44H,24-27H2,1-8H3/b44-29+/t28?,34?,35-,36+,37+,38?,39?,40-,41+,42+/m1/s1
InChIKeyLOLRFIBFSJNSFF-DXBCHPGGSA-N
MW819.04 g/mol
LogP8.24
Rot. Bonds17

About [(2S,3R,5S)-5-[(2S,3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-ethanimidoyloxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate

[(2S,3R,5S)-5-[(2S,3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-ethanimidoyloxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate (PubChem CID 146034396) has the molecular formula C43H58N4O10Si and a molecular weight of 819.04 g/mol. Its IUPAC name is [(2S,3R,5S)-5-[(2S,3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-ethanimidoyloxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,5S)-5-[(2S,3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-ethanimidoyloxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
PubChem CID146034396
Molecular FormulaC43H58N4O10Si
Molecular Weight819.04 g/mol
Exact Mass818.39
IUPAC Name[(2S,3R,5S)-5-[(2S,3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-ethanimidoyloxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
SMILES[H]/N=C(\C)O[C@@H]1OC(C)[C@H](O[C@@H]2OC(COCc3ccccc3)[C@H](O[Si](C)(C)C(C)(C)C)C(OCc3ccccc3)[C@H]2N=[N+]=[N-])C(OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C43H58N4O10Si/c1-28-36(39(51-26-33-22-16-11-17-23-33)40(54-30(3)48)42(52-28)53-29(2)44)56-41-35(46-47-45)38(50-25-32-20-14-10-15-21-32)37(57-58(7,8)43(4,5)6)34(55-41)27-49-24-31-18-12-9-13-19-31/h9-23,28,34-42,44H,24-27H2,1-8H3/b44-29+/t28?,34?,35-,36+,37+,38?,39?,40-,41+,42+/m1/s1
InChIKeyLOLRFIBFSJNSFF-DXBCHPGGSA-N
XLogP8.24
TPSA172.75 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.04
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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': 'imine_1', 'substructure': 'N/A'}

Analyze [(2S,3R,5S)-5-[(2S,3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-ethanimidoyloxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2S,3S,5R)-2-[(3R,5S,6S)-5-acetyloxy-6-ethanimidoyloxy-2-methyl-4-phenylmethoxyoxan-3-yl]oxy-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 90723774
methyl (3R,4R,6R)-5-acetyloxy-3-[(2S,3S,5S)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethanimidoyloxy-4-phenylmethoxyoxane-2-carboxylate
CID 90708654
[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 102371532
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 101206595
[(2R,3S,4R,5R,6R)-4-acetyloxy-5-azido-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxyoxan-2-yl]methyl acetate
CID 102082841
methyl (2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxane-2-carboxylate
CID 11400280
methyl (3aR,5S,6S,7S,7aR)-6-[(2R,3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 102243499
[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-acetyloxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 11104112
3-[3-azido-5-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol
CID 140502709
methyl (3S,4R,6S)-5-acetyloxy-3-[(2R,4R,5S)-3-azido-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-5,6-diacetyloxy-3-[(2R,4S,5S)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxyoxane-2-carboxylate
CID 91305006
[(2R,3R,4S,5R,6R)-4-acetyloxy-6-[(2R,3R,4R,5R,6S)-5-azido-6-methoxy-2-(phenylmethoxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102178956
[(2R,3S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 86587178

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S)-5-[(2S,3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-ethanimidoyloxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate?
The IUPAC name of [(2S,3R,5S)-5-[(2S,3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-ethanimidoyloxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate (CID 146034396) is [(2S,3R,5S)-5-[(2S,3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-ethanimidoyloxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,5S)-5-[(2S,3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-ethanimidoyloxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,5S)-5-[(2S,3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-ethanimidoyloxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate is [H]/N=C(\C)O[C@@H]1OC(C)[C@H](O[C@@H]2OC(COCc3ccccc3)[C@H](O[Si](C)(C)C(C)(C)C)C(OCc3ccccc3)[C@H]2N=[N+]=[N-])C(OCc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,5S)-5-[(2S,3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-ethanimidoyloxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate?
The InChIKey is LOLRFIBFSJNSFF-DXBCHPGGSA-N. The full InChI is InChI=1S/C43H58N4O10Si/c1-28-36(39(51-26-33-22-16-11-17-23-33)40(54-30(3)48)42(52-28)53-29(2)44)56-41-35(46-47-45)38(50-25-32-20-14-10-15-21-32)37(57-58(7,8)43(4,5)6)34(55-41)27-49-24-31-18-12-9-13-19-31/h9-23,28,34-42,44H,24-27H2,1-8H3/b44-29+/t28?,34?,35-,36+,37+,38?,39?,40-,41+,42+/m1/s1.
What are the key properties of [(2S,3R,5S)-5-[(2S,3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-ethanimidoyloxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate?
[(2S,3R,5S)-5-[(2S,3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-ethanimidoyloxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate has a molecular weight of 819.04 g/mol, XLogP of 8.24, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5S)-5-[(2S,3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-ethanimidoyloxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate is sourced from PubChem (CID 146034396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).