(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5S)-5-(chloromethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C12H21ClO10 — CID 67592697

About (2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5S)-5-(chloromethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5S)-5-(chloromethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 67592697) has the molecular formula C12H21ClO10 and a molecular weight of 360.74 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5S)-5-(chloromethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5S)-5-(chloromethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 67592697
• Molecular Formula: C12H21ClO10
• Molecular Weight: 360.74 g/mol
• Exact Mass: 360.08
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5S)-5-(chloromethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OC[C@H]1O[C@@H](O[C@@]2(CO)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C12H21ClO10/c13-1-4-7(17)10(20)12(3-15,22-4)23-11-9(19)8(18)6(16)5(2-14)21-11/h4-11,14-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11+,12-/m1/s1
• InChIKey: NDAQZBMVJWZZNG-NJAHPQLJSA-N
• XLogP: -4.15
• TPSA: 169.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.74
LogP ≤ 5	-4.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5S)-5-(chloromethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5S)-5-(chloromethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 67592697) is (2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5S)-5-(chloromethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5S)-5-(chloromethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5S)-5-(chloromethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](O[C@@]2(CO)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5S)-5-(chloromethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is NDAQZBMVJWZZNG-NJAHPQLJSA-N. The full InChI is InChI=1S/C12H21ClO10/c13-1-4-7(17)10(20)12(3-15,22-4)23-11-9(19)8(18)6(16)5(2-14)21-11/h4-11,14-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11+,12-/m1/s1.

What are the key properties of (2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5S)-5-(chloromethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5S)-5-(chloromethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 360.74 g/mol, XLogP of -4.15, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5S)-5-(chloromethyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 67592697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).