methyl (3S,4R,6R)-5-acetyloxy-6-[(3S,5S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-methyl-4-phenylmethoxyoxane-2-carboxylate

C34H39Cl3N4O12 — CID 91013915

About methyl (3S,4R,6R)-5-acetyloxy-6-[(3S,5S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-methyl-4-phenylmethoxyoxane-2-carboxylate

methyl (3S,4R,6R)-5-acetyloxy-6-[(3S,5S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-methyl-4-phenylmethoxyoxane-2-carboxylate (PubChem CID 91013915) has the molecular formula C34H39Cl3N4O12 and a molecular weight of 802.06 g/mol. Its IUPAC name is methyl (3S,4R,6R)-5-acetyloxy-6-[(3S,5S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-methyl-4-phenylmethoxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,4R,6R)-5-acetyloxy-6-[(3S,5S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-methyl-4-phenylmethoxyoxane-2-carboxylate
• PubChem CID: 91013915
• Molecular Formula: C34H39Cl3N4O12
• Molecular Weight: 802.06 g/mol
• Exact Mass: 800.16
• IUPAC Name: methyl (3S,4R,6R)-5-acetyloxy-6-[(3S,5S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-methyl-4-phenylmethoxyoxane-2-carboxylate
• SMILES: [H]/N=C(/OC1OC(COC(C)=O)[C@@H](O[C@@H]2OC(C(=O)OC)[C@@H](C)[C@@H](OCc3ccccc3)C2OC(C)=O)C(OCc2ccccc2)[C@@H]1N=[N+]=[N-])C(Cl)(Cl)Cl
• InChI: InChI=1S/C34H39Cl3N4O12/c1-18-25(47-15-21-11-7-5-8-12-21)29(49-20(3)43)32(51-26(18)30(44)45-4)52-27-23(17-46-19(2)42)50-31(53-33(38)34(35,36)37)24(40-41-39)28(27)48-16-22-13-9-6-10-14-22/h5-14,18,23-29,31-32,38H,15-17H2,1-4H3/b38-33+/t18-,23?,24-,25+,26?,27+,28?,29?,31?,32-/m0/s1
• InChIKey: BNXWLLRIPIUFMR-QPPDPUHBSA-N
• XLogP: 5.34
• TPSA: 206.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.06
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R,6R)-5-acetyloxy-6-[(3S,5S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-methyl-4-phenylmethoxyoxane-2-carboxylate?

The IUPAC name of methyl (3S,4R,6R)-5-acetyloxy-6-[(3S,5S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-methyl-4-phenylmethoxyoxane-2-carboxylate (CID 91013915) is methyl (3S,4R,6R)-5-acetyloxy-6-[(3S,5S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-methyl-4-phenylmethoxyoxane-2-carboxylate.

What is the SMILES notation for methyl (3S,4R,6R)-5-acetyloxy-6-[(3S,5S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-methyl-4-phenylmethoxyoxane-2-carboxylate?

The canonical SMILES for methyl (3S,4R,6R)-5-acetyloxy-6-[(3S,5S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-methyl-4-phenylmethoxyoxane-2-carboxylate is [H]/N=C(/OC1OC(COC(C)=O)[C@@H](O[C@@H]2OC(C(=O)OC)[C@@H](C)[C@@H](OCc3ccccc3)C2OC(C)=O)C(OCc2ccccc2)[C@@H]1N=[N+]=[N-])C(Cl)(Cl)Cl.

What is the InChIKey of methyl (3S,4R,6R)-5-acetyloxy-6-[(3S,5S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-methyl-4-phenylmethoxyoxane-2-carboxylate?

The InChIKey is BNXWLLRIPIUFMR-QPPDPUHBSA-N. The full InChI is InChI=1S/C34H39Cl3N4O12/c1-18-25(47-15-21-11-7-5-8-12-21)29(49-20(3)43)32(51-26(18)30(44)45-4)52-27-23(17-46-19(2)42)50-31(53-33(38)34(35,36)37)24(40-41-39)28(27)48-16-22-13-9-6-10-14-22/h5-14,18,23-29,31-32,38H,15-17H2,1-4H3/b38-33+/t18-,23?,24-,25+,26?,27+,28?,29?,31?,32-/m0/s1.

What are the key properties of methyl (3S,4R,6R)-5-acetyloxy-6-[(3S,5S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-methyl-4-phenylmethoxyoxane-2-carboxylate?

methyl (3S,4R,6R)-5-acetyloxy-6-[(3S,5S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-methyl-4-phenylmethoxyoxane-2-carboxylate has a molecular weight of 802.06 g/mol, XLogP of 5.34, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4R,6R)-5-acetyloxy-6-[(3S,5S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-methyl-4-phenylmethoxyoxane-2-carboxylate is sourced from PubChem (CID 91013915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).