methyl 2-chloro-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxypropanoate

C19H25Cl4NO12 — CID 102162549

About methyl 2-chloro-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxypropanoate

methyl 2-chloro-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxypropanoate (PubChem CID 102162549) has the molecular formula C19H25Cl4NO12 and a molecular weight of 601.22 g/mol. Its IUPAC name is methyl 2-chloro-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxypropanoate.

Molecular Properties

• Compound Name: methyl 2-chloro-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxypropanoate
• PubChem CID: 102162549
• Molecular Formula: C19H25Cl4NO12
• Molecular Weight: 601.22 g/mol
• Exact Mass: 599.01
• IUPAC Name: methyl 2-chloro-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxypropanoate
• SMILES: COC(=O)C(Cl)CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C19H25Cl4NO12/c1-8(25)31-6-12-14(34-9(2)26)15(35-10(3)27)13(24-18(29)33-7-19(21,22)23)17(36-12)32-5-11(20)16(28)30-4/h11-15,17H,5-7H2,1-4H3,(H,24,29)/t11?,12-,13-,14-,15-,17-/m1/s1
• InChIKey: WEMNXRHAKYXPDV-GAEBJVAZSA-N
• XLogP: 1.40
• TPSA: 161.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.22
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxypropanoate?

The IUPAC name of methyl 2-chloro-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxypropanoate (CID 102162549) is methyl 2-chloro-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxypropanoate.

What is the SMILES notation for methyl 2-chloro-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxypropanoate?

The canonical SMILES for methyl 2-chloro-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxypropanoate is COC(=O)C(Cl)CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)OCC(Cl)(Cl)Cl.

What is the InChIKey of methyl 2-chloro-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxypropanoate?

The InChIKey is WEMNXRHAKYXPDV-GAEBJVAZSA-N. The full InChI is InChI=1S/C19H25Cl4NO12/c1-8(25)31-6-12-14(34-9(2)26)15(35-10(3)27)13(24-18(29)33-7-19(21,22)23)17(36-12)32-5-11(20)16(28)30-4/h11-15,17H,5-7H2,1-4H3,(H,24,29)/t11?,12-,13-,14-,15-,17-/m1/s1.

What are the key properties of methyl 2-chloro-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxypropanoate?

methyl 2-chloro-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxypropanoate has a molecular weight of 601.22 g/mol, XLogP of 1.40, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-chloro-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxypropanoate is sourced from PubChem (CID 102162549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).