methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxy-6-propan-2-yloxyoxane-2-carboxylate

C40H51N3O19 — CID 102168926

About methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxy-6-propan-2-yloxyoxane-2-carboxylate

methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxy-6-propan-2-yloxyoxane-2-carboxylate (PubChem CID 102168926) has the molecular formula C40H51N3O19 and a molecular weight of 877.85 g/mol. Its IUPAC name is methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxy-6-propan-2-yloxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxy-6-propan-2-yloxyoxane-2-carboxylate
• PubChem CID: 102168926
• Molecular Formula: C40H51N3O19
• Molecular Weight: 877.85 g/mol
• Exact Mass: 877.31
• IUPAC Name: methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxy-6-propan-2-yloxyoxane-2-carboxylate
• SMILES: COC(=O)[C@@H]1O[C@@H](OC(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C40H51N3O19/c1-20(2)56-38-35(62-39(48)40(6,7)8)32(55-18-24-13-11-10-12-14-24)33(34(61-38)36(47)53-9)60-37-29(41-26-16-15-25(42(49)50)17-27(26)43(51)52)31(58-23(5)46)30(57-22(4)45)28(59-37)19-54-21(3)44/h10-17,20,28-35,37-38,41H,18-19H2,1-9H3/t28-,29-,30-,31-,32+,33+,34-,35-,37-,38-/m1/s1
• InChIKey: ACUXHQPKYAVAEZ-DBVRBXGKSA-N
• XLogP: 3.69
• TPSA: 275.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.85
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxy-6-propan-2-yloxyoxane-2-carboxylate?

The IUPAC name of methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxy-6-propan-2-yloxyoxane-2-carboxylate (CID 102168926) is methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxy-6-propan-2-yloxyoxane-2-carboxylate.

What is the SMILES notation for methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxy-6-propan-2-yloxyoxane-2-carboxylate?

The canonical SMILES for methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxy-6-propan-2-yloxyoxane-2-carboxylate is COC(=O)[C@@H]1O[C@@H](OC(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxy-6-propan-2-yloxyoxane-2-carboxylate?

The InChIKey is ACUXHQPKYAVAEZ-DBVRBXGKSA-N. The full InChI is InChI=1S/C40H51N3O19/c1-20(2)56-38-35(62-39(48)40(6,7)8)32(55-18-24-13-11-10-12-14-24)33(34(61-38)36(47)53-9)60-37-29(41-26-16-15-25(42(49)50)17-27(26)43(51)52)31(58-23(5)46)30(57-22(4)45)28(59-37)19-54-21(3)44/h10-17,20,28-35,37-38,41H,18-19H2,1-9H3/t28-,29-,30-,31-,32+,33+,34-,35-,37-,38-/m1/s1.

What are the key properties of methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxy-6-propan-2-yloxyoxane-2-carboxylate?

methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxy-6-propan-2-yloxyoxane-2-carboxylate has a molecular weight of 877.85 g/mol, XLogP of 3.69, 17 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxy-6-propan-2-yloxyoxane-2-carboxylate is sourced from PubChem (CID 102168926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).