dimethyl 3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxypentanedioate

C22H30Cl3NO14 — CID 14825560

About dimethyl 3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxypentanedioate

dimethyl 3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxypentanedioate (PubChem CID 14825560) has the molecular formula C22H30Cl3NO14 and a molecular weight of 638.83 g/mol. Its IUPAC name is dimethyl 3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxypentanedioate.

Molecular Properties

• Compound Name: dimethyl 3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxypentanedioate
• PubChem CID: 14825560
• Molecular Formula: C22H30Cl3NO14
• Molecular Weight: 638.83 g/mol
• Exact Mass: 637.07
• IUPAC Name: dimethyl 3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxypentanedioate
• SMILES: COC(=O)CC(CC(=O)OC)O[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/C22H30Cl3NO14/c1-10(27)35-8-14-18(37-11(2)28)19(38-12(3)29)17(26-21(32)36-9-22(23,24)25)20(40-14)39-13(6-15(30)33-4)7-16(31)34-5/h13-14,17-20H,6-9H2,1-5H3,(H,26,32)/t14-,17-,18-,19-,20+/m1/s1
• InChIKey: XBXHHGMHCLLCTB-CBFGRJNTSA-N
• XLogP: 1.11
• TPSA: 188.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.83
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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 dimethyl 3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxypentanedioate?

The IUPAC name of dimethyl 3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxypentanedioate (CID 14825560) is dimethyl 3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxypentanedioate.

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

The canonical SMILES for dimethyl 3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxypentanedioate is COC(=O)CC(CC(=O)OC)O[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 dimethyl 3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxypentanedioate?

The InChIKey is XBXHHGMHCLLCTB-CBFGRJNTSA-N. The full InChI is InChI=1S/C22H30Cl3NO14/c1-10(27)35-8-14-18(37-11(2)28)19(38-12(3)29)17(26-21(32)36-9-22(23,24)25)20(40-14)39-13(6-15(30)33-4)7-16(31)34-5/h13-14,17-20H,6-9H2,1-5H3,(H,26,32)/t14-,17-,18-,19-,20+/m1/s1.

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

dimethyl 3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxypentanedioate has a molecular weight of 638.83 g/mol, XLogP of 1.11, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxypentanedioate is sourced from PubChem (CID 14825560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).