methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-2-hydroxyoxane-2-carboxylate

C32H43NO11Si — CID 101350656

IUPACmethyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-2-hydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@]1(O)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@H](O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C32H43NO11Si/c1-20(34)33-27-26(42-21(2)35)18-32(39,30(38)40-7)44-29(27)28(43-22(3)36)25(37)19-41-45(31(4,5)6,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,25-29,37,39H,18-19H2,1-7H3,(H,33,34)/t25-,26+,27-,28-,29-,32+/m1/s1
InChIKeyLHHODAXHGJJSMC-LXWHGCMFSA-N
MW645.78 g/mol
LogP0.94
Rot. Bonds11

About methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-2-hydroxyoxane-2-carboxylate

methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-2-hydroxyoxane-2-carboxylate (PubChem CID 101350656) has the molecular formula C32H43NO11Si and a molecular weight of 645.78 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-2-hydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-2-hydroxyoxane-2-carboxylate
PubChem CID101350656
Molecular FormulaC32H43NO11Si
Molecular Weight645.78 g/mol
Exact Mass645.26
IUPAC Namemethyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-2-hydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@]1(O)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@H](O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C32H43NO11Si/c1-20(34)33-27-26(42-21(2)35)18-32(39,30(38)40-7)44-29(27)28(43-22(3)36)25(37)19-41-45(31(4,5)6,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,25-29,37,39H,18-19H2,1-7H3,(H,33,34)/t25-,26+,27-,28-,29-,32+/m1/s1
InChIKeyLHHODAXHGJJSMC-LXWHGCMFSA-N
XLogP0.94
TPSA166.92 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.78
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-2-hydroxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-2-hydroxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-2-hydroxyoxane-2-carboxylate (CID 101350656) is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-2-hydroxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-2-hydroxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-2-hydroxyoxane-2-carboxylate is COC(=O)[C@]1(O)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@H](O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-2-hydroxyoxane-2-carboxylate?
The InChIKey is LHHODAXHGJJSMC-LXWHGCMFSA-N. The full InChI is InChI=1S/C32H43NO11Si/c1-20(34)33-27-26(42-21(2)35)18-32(39,30(38)40-7)44-29(27)28(43-22(3)36)25(37)19-41-45(31(4,5)6,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,25-29,37,39H,18-19H2,1-7H3,(H,33,34)/t25-,26+,27-,28-,29-,32+/m1/s1.
What are the key properties of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-2-hydroxyoxane-2-carboxylate?
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-2-hydroxyoxane-2-carboxylate has a molecular weight of 645.78 g/mol, XLogP of 0.94, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-2-hydroxyoxane-2-carboxylate is sourced from PubChem (CID 101350656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).