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

C47H59N3O11Si — CID 11400280

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](N=[N+]=[N-])[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]2COCc2ccccc2)[C@H](O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C47H59N3O11Si/c1-47(2,3)62(5,6)61-45-37(49-50-48)40(55-28-33-21-13-8-14-22-33)39(36(58-45)31-54-27-32-19-11-7-12-20-32)59-46-38(51)41(56-29-34-23-15-9-16-24-34)42(43(60-46)44(52)53-4)57-30-35-25-17-10-18-26-35/h7-26,36-43,45-46,51H,27-31H2,1-6H3/t36-,37-,38-,39-,40-,41-,42+,43-,45+,46-/m1/s1
InChIKeyQUVDBFJWWRVXBQ-GQFYKNKCSA-N
MW870.09 g/mol
LogP8.03
Rot. Bonds19

About 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

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 (PubChem CID 11400280) has the molecular formula C47H59N3O11Si and a molecular weight of 870.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID11400280
Molecular FormulaC47H59N3O11Si
Molecular Weight870.09 g/mol
Exact Mass869.39
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](N=[N+]=[N-])[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]2COCc2ccccc2)[C@H](O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C47H59N3O11Si/c1-47(2,3)62(5,6)61-45-37(49-50-48)40(55-28-33-21-13-8-14-22-33)39(36(58-45)31-54-27-32-19-11-7-12-20-32)59-46-38(51)41(56-29-34-23-15-9-16-24-34)42(43(60-46)44(52)53-4)57-30-35-25-17-10-18-26-35/h7-26,36-43,45-46,51H,27-31H2,1-6H3/t36-,37-,38-,39-,40-,41-,42+,43-,45+,46-/m1/s1
InChIKeyQUVDBFJWWRVXBQ-GQFYKNKCSA-N
XLogP8.03
TPSA169.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.09
LogP ≤ 58.03
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
methyl (2R,3S,4R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxane-2-carboxylate
CID 11060198
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
[(2R,3S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 86587178
(1S,2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11051363
(1S,2R,3S,4S,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol
CID 10876698
(3R,4R,6R)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 59621111
methyl (2R,3S,4S,5R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxy-6-propan-2-yloxyoxane-2-carboxylate
CID 101204852
methyl (3S,4R,6R)-6-[(3S,4S,6S)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate
CID 91283766
(2R,3R,4R,5R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 102322669
[(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-tert-butyl-dimethylsilane
CID 15606027

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](N=[N+]=[N-])[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]2COCc2ccccc2)[C@H](O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is QUVDBFJWWRVXBQ-GQFYKNKCSA-N. The full InChI is InChI=1S/C47H59N3O11Si/c1-47(2,3)62(5,6)61-45-37(49-50-48)40(55-28-33-21-13-8-14-22-33)39(36(58-45)31-54-27-32-19-11-7-12-20-32)59-46-38(51)41(56-29-34-23-15-9-16-24-34)42(43(60-46)44(52)53-4)57-30-35-25-17-10-18-26-35/h7-26,36-43,45-46,51H,27-31H2,1-6H3/t36-,37-,38-,39-,40-,41-,42+,43-,45+,46-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 870.09 g/mol, XLogP of 8.03, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11400280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).