[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2,2-trichloroethyl carbonate

C15H23Cl3O13 — CID 71623697

About [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2,2-trichloroethyl carbonate

[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2,2-trichloroethyl carbonate (PubChem CID 71623697) has the molecular formula C15H23Cl3O13 and a molecular weight of 517.70 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2,2-trichloroethyl carbonate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2,2-trichloroethyl carbonate
• PubChem CID: 71623697
• Molecular Formula: C15H23Cl3O13
• Molecular Weight: 517.70 g/mol
• Exact Mass: 516.02
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2,2-trichloroethyl carbonate
• SMILES: O=C(OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C15H23Cl3O13/c16-15(17,18)4-28-13(26)27-2-6-7(21)9(23)10(24)12(29-6)31-14(3-20)11(25)8(22)5(1-19)30-14/h5-12,19-25H,1-4H2/t5-,6-,7-,8-,9+,10-,11+,12-,14+/m1/s1
• InChIKey: CESSSKZZMRZCPK-RSWOSACBSA-N
• XLogP: -2.86
• TPSA: 204.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	517.70
LogP ≤ 5	-2.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2,2-trichloroethyl carbonate?

The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2,2-trichloroethyl carbonate (CID 71623697) is [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2,2-trichloroethyl carbonate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2,2-trichloroethyl carbonate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2,2-trichloroethyl carbonate is O=C(OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)OCC(Cl)(Cl)Cl.

What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2,2-trichloroethyl carbonate?

The InChIKey is CESSSKZZMRZCPK-RSWOSACBSA-N. The full InChI is InChI=1S/C15H23Cl3O13/c16-15(17,18)4-28-13(26)27-2-6-7(21)9(23)10(24)12(29-6)31-14(3-20)11(25)8(22)5(1-19)30-14/h5-12,19-25H,1-4H2/t5-,6-,7-,8-,9+,10-,11+,12-,14+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2,2-trichloroethyl carbonate?

[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2,2-trichloroethyl carbonate has a molecular weight of 517.70 g/mol, XLogP of -2.86, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2,2-trichloroethyl carbonate is sourced from PubChem (CID 71623697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).