[(2R,3S,4R,5R,6S)-3-[(3R,4R,5S,6R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] benzyl carbonate

C55H59Cl3N4O14 — CID 101497618

About [(2R,3S,4R,5R,6S)-3-[(3R,4R,5S,6R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] benzyl carbonate

[(2R,3S,4R,5R,6S)-3-[(3R,4R,5S,6R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] benzyl carbonate (PubChem CID 101497618) has the molecular formula C55H59Cl3N4O14 and a molecular weight of 1106.45 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3-[(3R,4R,5S,6R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] benzyl carbonate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-3-[(3R,4R,5S,6R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] benzyl carbonate
• PubChem CID: 101497618
• Molecular Formula: C55H59Cl3N4O14
• Molecular Weight: 1106.45 g/mol
• Exact Mass: 1104.31
• IUPAC Name: [(2R,3S,4R,5R,6S)-3-[(3R,4R,5S,6R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] benzyl carbonate
• SMILES: C=CCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OC2O[C@H](COCc3ccccc3)[C@@H](OCc3ccc(OC)cc3)[C@H](OCc3ccccc3)[C@H]2N=[N+]=[N-])[C@H](OC(=O)OCc2ccccc2)[C@H]1NC(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C55H59Cl3N4O14/c1-3-28-68-51-45(60-53(63)72-36-55(56,57)58)50(76-54(64)71-33-40-22-14-7-15-23-40)48(44(73-51)35-67-30-38-18-10-5-11-19-38)75-52-46(61-62-59)49(70-31-39-20-12-6-13-21-39)47(69-32-41-24-26-42(65-2)27-25-41)43(74-52)34-66-29-37-16-8-4-9-17-37/h3-27,43-52H,1,28-36H2,2H3,(H,60,63)/t43-,44-,45-,46-,47-,48-,49-,50-,51+,52?/m1/s1
• InChIKey: OCIJJKXTMHEFCQ-FBPMEXKTSA-N
• XLogP: 10.50
• TPSA: 205.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.45
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3-[(3R,4R,5S,6R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] benzyl carbonate?

The IUPAC name of [(2R,3S,4R,5R,6S)-3-[(3R,4R,5S,6R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] benzyl carbonate (CID 101497618) is [(2R,3S,4R,5R,6S)-3-[(3R,4R,5S,6R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] benzyl carbonate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-3-[(3R,4R,5S,6R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] benzyl carbonate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-3-[(3R,4R,5S,6R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] benzyl carbonate is C=CCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OC2O[C@H](COCc3ccccc3)[C@@H](OCc3ccc(OC)cc3)[C@H](OCc3ccccc3)[C@H]2N=[N+]=[N-])[C@H](OC(=O)OCc2ccccc2)[C@H]1NC(=O)OCC(Cl)(Cl)Cl.

What is the InChIKey of [(2R,3S,4R,5R,6S)-3-[(3R,4R,5S,6R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] benzyl carbonate?

The InChIKey is OCIJJKXTMHEFCQ-FBPMEXKTSA-N. The full InChI is InChI=1S/C55H59Cl3N4O14/c1-3-28-68-51-45(60-53(63)72-36-55(56,57)58)50(76-54(64)71-33-40-22-14-7-15-23-40)48(44(73-51)35-67-30-38-18-10-5-11-19-38)75-52-46(61-62-59)49(70-31-39-20-12-6-13-21-39)47(69-32-41-24-26-42(65-2)27-25-41)43(74-52)34-66-29-37-16-8-4-9-17-37/h3-27,43-52H,1,28-36H2,2H3,(H,60,63)/t43-,44-,45-,46-,47-,48-,49-,50-,51+,52?/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-3-[(3R,4R,5S,6R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] benzyl carbonate?

[(2R,3S,4R,5R,6S)-3-[(3R,4R,5S,6R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] benzyl carbonate has a molecular weight of 1106.45 g/mol, XLogP of 10.50, 26 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-3-[(3R,4R,5S,6R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] benzyl carbonate is sourced from PubChem (CID 101497618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).