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

C13H24O9S — CID 118908293

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

(2R,4S,5R)-2-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(sulfanylmethyl)oxane-3,4,5-triol (PubChem CID 118908293) has the molecular formula C13H24O9S and a molecular weight of 356.39 g/mol. Its IUPAC name is (2R,4S,5R)-2-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(sulfanylmethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,4S,5R)-2-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(sulfanylmethyl)oxane-3,4,5-triol
• PubChem CID: 118908293
• Molecular Formula: C13H24O9S
• Molecular Weight: 356.39 g/mol
• Exact Mass: 356.11
• IUPAC Name: (2R,4S,5R)-2-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(sulfanylmethyl)oxane-3,4,5-triol
• SMILES: C[C@@H]1OC(CO)[C@H](O[C@@H]2OC(CS)[C@H](O)[C@H](O)C2O)[C@H](O)C1O
• InChI: InChI=1S/C13H24O9S/c1-4-7(15)10(18)12(5(2-14)20-4)22-13-11(19)9(17)8(16)6(3-23)21-13/h4-19,23H,2-3H2,1H3/t4-,5?,6?,7?,8-,9-,10+,11?,12-,13-/m0/s1
• InChIKey: DNGGQIWGVAZEDX-AMSVOLHASA-N
• XLogP: -3.39
• TPSA: 149.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	356.39
LogP ≤ 5	-3.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,4S,5R)-2-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(sulfanylmethyl)oxane-3,4,5-triol (CID 118908293) is (2R,4S,5R)-2-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(sulfanylmethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2R,4S,5R)-2-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(sulfanylmethyl)oxane-3,4,5-triol is C[C@@H]1OC(CO)[C@H](O[C@@H]2OC(CS)[C@H](O)[C@H](O)C2O)[C@H](O)C1O.

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

The InChIKey is DNGGQIWGVAZEDX-AMSVOLHASA-N. The full InChI is InChI=1S/C13H24O9S/c1-4-7(15)10(18)12(5(2-14)20-4)22-13-11(19)9(17)8(16)6(3-23)21-13/h4-19,23H,2-3H2,1H3/t4-,5?,6?,7?,8-,9-,10+,11?,12-,13-/m0/s1.

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

(2R,4S,5R)-2-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(sulfanylmethyl)oxane-3,4,5-triol has a molecular weight of 356.39 g/mol, XLogP of -3.39, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R)-2-[(3R,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-(sulfanylmethyl)oxane-3,4,5-triol is sourced from PubChem (CID 118908293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).