methyl (3R,4R,5R)-3-[(2S,5R,6R)-6-(acetyloxymethyl)-4,5-dimethyl-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-5-azido-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate

C43H58N4O12 — CID 165013561

About methyl (3R,4R,5R)-3-[(2S,5R,6R)-6-(acetyloxymethyl)-4,5-dimethyl-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-5-azido-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate

methyl (3R,4R,5R)-3-[(2S,5R,6R)-6-(acetyloxymethyl)-4,5-dimethyl-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-5-azido-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate (PubChem CID 165013561) has the molecular formula C43H58N4O12 and a molecular weight of 822.95 g/mol. Its IUPAC name is methyl (3R,4R,5R)-3-[(2S,5R,6R)-6-(acetyloxymethyl)-4,5-dimethyl-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-5-azido-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,4R,5R)-3-[(2S,5R,6R)-6-(acetyloxymethyl)-4,5-dimethyl-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-5-azido-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate
• PubChem CID: 165013561
• Molecular Formula: C43H58N4O12
• Molecular Weight: 822.95 g/mol
• Exact Mass: 822.41
• IUPAC Name: methyl (3R,4R,5R)-3-[(2S,5R,6R)-6-(acetyloxymethyl)-4,5-dimethyl-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-5-azido-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate
• SMILES: C=CCOC(=O)NC1C(C)[C@@H](C)[C@H](COC(C)=O)O[C@H]1O[C@@H]1CC(C(=O)OC)C[C@@H](N=[N+]=[N-])[C@H]1O[C@@H]1OC(C)[C@@H](C)[C@H](OCc2ccccc2)C1OCc1ccccc1
• InChI: InChI=1S/C43H58N4O12/c1-8-19-52-43(50)45-36-26(3)25(2)35(24-53-29(6)48)58-41(36)57-34-21-32(40(49)51-7)20-33(46-47-44)38(34)59-42-39(55-23-31-17-13-10-14-18-31)37(27(4)28(5)56-42)54-22-30-15-11-9-12-16-30/h8-18,25-28,32-39,41-42H,1,19-24H2,2-7H3,(H,45,50)/t25-,26?,27-,28?,32?,33-,34-,35+,36?,37+,38-,39?,41-,42+/m1/s1
• InChIKey: KBGGLMSJNQRPIF-YXSGZQOPSA-N
• XLogP: 6.41
• TPSA: 195.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.95
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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 methyl (3R,4R,5R)-3-[(2S,5R,6R)-6-(acetyloxymethyl)-4,5-dimethyl-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-5-azido-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate?

The IUPAC name of methyl (3R,4R,5R)-3-[(2S,5R,6R)-6-(acetyloxymethyl)-4,5-dimethyl-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-5-azido-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate (CID 165013561) is methyl (3R,4R,5R)-3-[(2S,5R,6R)-6-(acetyloxymethyl)-4,5-dimethyl-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-5-azido-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate.

What is the SMILES notation for methyl (3R,4R,5R)-3-[(2S,5R,6R)-6-(acetyloxymethyl)-4,5-dimethyl-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-5-azido-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate?

The canonical SMILES for methyl (3R,4R,5R)-3-[(2S,5R,6R)-6-(acetyloxymethyl)-4,5-dimethyl-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-5-azido-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate is C=CCOC(=O)NC1C(C)[C@@H](C)[C@H](COC(C)=O)O[C@H]1O[C@@H]1CC(C(=O)OC)C[C@@H](N=[N+]=[N-])[C@H]1O[C@@H]1OC(C)[C@@H](C)[C@H](OCc2ccccc2)C1OCc1ccccc1.

What is the InChIKey of methyl (3R,4R,5R)-3-[(2S,5R,6R)-6-(acetyloxymethyl)-4,5-dimethyl-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-5-azido-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate?

The InChIKey is KBGGLMSJNQRPIF-YXSGZQOPSA-N. The full InChI is InChI=1S/C43H58N4O12/c1-8-19-52-43(50)45-36-26(3)25(2)35(24-53-29(6)48)58-41(36)57-34-21-32(40(49)51-7)20-33(46-47-44)38(34)59-42-39(55-23-31-17-13-10-14-18-31)37(27(4)28(5)56-42)54-22-30-15-11-9-12-16-30/h8-18,25-28,32-39,41-42H,1,19-24H2,2-7H3,(H,45,50)/t25-,26?,27-,28?,32?,33-,34-,35+,36?,37+,38-,39?,41-,42+/m1/s1.

What are the key properties of methyl (3R,4R,5R)-3-[(2S,5R,6R)-6-(acetyloxymethyl)-4,5-dimethyl-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-5-azido-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate?

methyl (3R,4R,5R)-3-[(2S,5R,6R)-6-(acetyloxymethyl)-4,5-dimethyl-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-5-azido-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate has a molecular weight of 822.95 g/mol, XLogP of 6.41, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4R,5R)-3-[(2S,5R,6R)-6-(acetyloxymethyl)-4,5-dimethyl-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-5-azido-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 165013561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).