3-hydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5,6-tetrachloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanoic acid

C14H20Cl4O13 — CID 171520966

About 3-hydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5,6-tetrachloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanoic acid

3-hydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5,6-tetrachloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanoic acid (PubChem CID 171520966) has the molecular formula C14H20Cl4O13 and a molecular weight of 538.11 g/mol. Its IUPAC name is 3-hydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5,6-tetrachloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-hydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5,6-tetrachloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanoic acid
• PubChem CID: 171520966
• Molecular Formula: C14H20Cl4O13
• Molecular Weight: 538.11 g/mol
• Exact Mass: 535.97
• IUPAC Name: 3-hydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5,6-tetrachloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanoic acid
• SMILES: O=C(O)CC(O)[C@H]1O[C@@](Cl)(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@](O)(Cl)[C@](O)(Cl)[C@@]1(O)Cl
• InChI: InChI=1S/C14H20Cl4O13/c15-11(26)9(4(21)1-6(22)23)30-14(18,13(17,28)12(11,16)27)31-10(3-20)8(25)7(24)5(2-19)29-10/h4-5,7-9,19-21,24-28H,1-3H2,(H,22,23)/t4?,5-,7-,8+,9-,10?,11-,12+,13-,14-/m1/s1
• InChIKey: ITVBZVJGAZGXOR-BZCGWSLXSA-N
• XLogP: -3.29
• TPSA: 226.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	538.11
LogP ≤ 5	-3.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5,6-tetrachloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanoic acid?

The IUPAC name of 3-hydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5,6-tetrachloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanoic acid (CID 171520966) is 3-hydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5,6-tetrachloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanoic acid.

What is the SMILES notation for 3-hydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5,6-tetrachloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanoic acid?

The canonical SMILES for 3-hydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5,6-tetrachloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanoic acid is O=C(O)CC(O)[C@H]1O[C@@](Cl)(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@](O)(Cl)[C@](O)(Cl)[C@@]1(O)Cl.

What is the InChIKey of 3-hydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5,6-tetrachloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanoic acid?

The InChIKey is ITVBZVJGAZGXOR-BZCGWSLXSA-N. The full InChI is InChI=1S/C14H20Cl4O13/c15-11(26)9(4(21)1-6(22)23)30-14(18,13(17,28)12(11,16)27)31-10(3-20)8(25)7(24)5(2-19)29-10/h4-5,7-9,19-21,24-28H,1-3H2,(H,22,23)/t4?,5-,7-,8+,9-,10?,11-,12+,13-,14-/m1/s1.

What are the key properties of 3-hydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5,6-tetrachloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanoic acid?

3-hydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5,6-tetrachloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanoic acid has a molecular weight of 538.11 g/mol, XLogP of -3.29, 7 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5,6-tetrachloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanoic acid is sourced from PubChem (CID 171520966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).