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

C14H26O10S2 — CID 144721440

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

(2R,5R)-2-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-6-(sulfanylmethyl)oxane-3,4,5-triol (PubChem CID 144721440) has the molecular formula C14H26O10S2 and a molecular weight of 418.49 g/mol. Its IUPAC name is (2R,5R)-2-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-6-(sulfanylmethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,5R)-2-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-6-(sulfanylmethyl)oxane-3,4,5-triol
• PubChem CID: 144721440
• Molecular Formula: C14H26O10S2
• Molecular Weight: 418.49 g/mol
• Exact Mass: 418.10
• IUPAC Name: (2R,5R)-2-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-6-(sulfanylmethyl)oxane-3,4,5-triol
• SMILES: OCC1O[C@@H](OCCS)[C@@H](O)C(O)[C@@H]1O[C@@H]1OC(CS)[C@H](O)C(O)C1O
• InChI: InChI=1S/C14H26O10S2/c15-3-5-12(9(18)11(20)13(22-5)21-1-2-25)24-14-10(19)8(17)7(16)6(4-26)23-14/h5-20,25-26H,1-4H2/t5?,6?,7-,8?,9?,10?,11-,12+,13+,14-/m0/s1
• InChIKey: PDISSQQVESFBJF-YLXBXRMSSA-N
• XLogP: -3.51
• TPSA: 158.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	418.49
LogP ≤ 5	-3.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,5R)-2-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-6-(sulfanylmethyl)oxane-3,4,5-triol (CID 144721440) is (2R,5R)-2-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-6-(sulfanylmethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2R,5R)-2-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-6-(sulfanylmethyl)oxane-3,4,5-triol is OCC1O[C@@H](OCCS)[C@@H](O)C(O)[C@@H]1O[C@@H]1OC(CS)[C@H](O)C(O)C1O.

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

The InChIKey is PDISSQQVESFBJF-YLXBXRMSSA-N. The full InChI is InChI=1S/C14H26O10S2/c15-3-5-12(9(18)11(20)13(22-5)21-1-2-25)24-14-10(19)8(17)7(16)6(4-26)23-14/h5-20,25-26H,1-4H2/t5?,6?,7-,8?,9?,10?,11-,12+,13+,14-/m0/s1.

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

(2R,5R)-2-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-6-(sulfanylmethyl)oxane-3,4,5-triol has a molecular weight of 418.49 g/mol, XLogP of -3.51, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-2-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-6-(sulfanylmethyl)oxane-3,4,5-triol is sourced from PubChem (CID 144721440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).