(2S,3S,4S,5S,6S)-6-[chloro(hydroxy)methyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-2,3,4,5-tetrol

C12H21ClO11 — CID 57010952

About (2S,3S,4S,5S,6S)-6-[chloro(hydroxy)methyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-2,3,4,5-tetrol

(2S,3S,4S,5S,6S)-6-[chloro(hydroxy)methyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-2,3,4,5-tetrol (PubChem CID 57010952) has the molecular formula C12H21ClO11 and a molecular weight of 376.74 g/mol. Its IUPAC name is (2S,3S,4S,5S,6S)-6-[chloro(hydroxy)methyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-2,3,4,5-tetrol.

Molecular Properties

• Compound Name: (2S,3S,4S,5S,6S)-6-[chloro(hydroxy)methyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-2,3,4,5-tetrol
• PubChem CID: 57010952
• Molecular Formula: C12H21ClO11
• Molecular Weight: 376.74 g/mol
• Exact Mass: 376.08
• IUPAC Name: (2S,3S,4S,5S,6S)-6-[chloro(hydroxy)methyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-2,3,4,5-tetrol
• SMILES: OC[C@H]1OC[C@](O)([C@]2(O)[C@@H](O)O[C@H](C(O)Cl)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C12H21ClO11/c13-9(19)6-5(16)8(18)12(22,10(20)24-6)11(21)2-23-3(1-14)4(15)7(11)17/h3-10,14-22H,1-2H2/t3-,4-,5-,6+,7+,8+,9?,10+,11-,12-/m1/s1
• InChIKey: WTSMFFCBYHXOTK-RDGWTPLYSA-N
• XLogP: -5.44
• TPSA: 200.53 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	376.74
LogP ≤ 5	-5.44
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6S)-6-[chloro(hydroxy)methyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-2,3,4,5-tetrol?

The IUPAC name of (2S,3S,4S,5S,6S)-6-[chloro(hydroxy)methyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-2,3,4,5-tetrol (CID 57010952) is (2S,3S,4S,5S,6S)-6-[chloro(hydroxy)methyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-2,3,4,5-tetrol.

What is the SMILES notation for (2S,3S,4S,5S,6S)-6-[chloro(hydroxy)methyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-2,3,4,5-tetrol?

The canonical SMILES for (2S,3S,4S,5S,6S)-6-[chloro(hydroxy)methyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-2,3,4,5-tetrol is OC[C@H]1OC[C@](O)([C@]2(O)[C@@H](O)O[C@H](C(O)Cl)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4S,5S,6S)-6-[chloro(hydroxy)methyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-2,3,4,5-tetrol?

The InChIKey is WTSMFFCBYHXOTK-RDGWTPLYSA-N. The full InChI is InChI=1S/C12H21ClO11/c13-9(19)6-5(16)8(18)12(22,10(20)24-6)11(21)2-23-3(1-14)4(15)7(11)17/h3-10,14-22H,1-2H2/t3-,4-,5-,6+,7+,8+,9?,10+,11-,12-/m1/s1.

What are the key properties of (2S,3S,4S,5S,6S)-6-[chloro(hydroxy)methyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-2,3,4,5-tetrol?

(2S,3S,4S,5S,6S)-6-[chloro(hydroxy)methyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-2,3,4,5-tetrol has a molecular weight of 376.74 g/mol, XLogP of -5.44, 3 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S,6S)-6-[chloro(hydroxy)methyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-2,3,4,5-tetrol is sourced from PubChem (CID 57010952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).