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

C35H66O22S — CID 159003884

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

(2S,4S,5R)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(5-sulfanylpentoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5R)-2-[(3R,4R,6R)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 159003884) has the molecular formula C35H66O22S and a molecular weight of 870.96 g/mol. Its IUPAC name is (2S,4S,5R)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(5-sulfanylpentoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5R)-2-[(3R,4R,6R)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,4S,5R)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(5-sulfanylpentoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5R)-2-[(3R,4R,6R)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 159003884
• Molecular Formula: C35H66O22S
• Molecular Weight: 870.96 g/mol
• Exact Mass: 870.38
• IUPAC Name: (2S,4S,5R)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(5-sulfanylpentoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5R)-2-[(3R,4R,6R)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCCCCCO[C@@H]1OC(CO)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H](O)C1O.OCC1O[C@@H](OCCCCCS)C(O)[C@@H](O)[C@@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O
• InChI: InChI=1S/C18H34O11.C17H32O11S/c1-2-3-4-5-6-26-17-15(25)13(23)16(10(8-20)28-17)29-18-14(24)12(22)11(21)9(7-19)27-18;18-6-8-10(20)11(21)13(23)17(26-8)28-15-9(7-19)27-16(14(24)12(15)22)25-4-2-1-3-5-29/h9-25H,2-8H2,1H3;8-24,29H,1-7H2/t9?,10?,11-,12-,13+,14?,15?,16-,17+,18-;8?,9?,10-,11-,12+,13?,14?,15+,16+,17-/m00/s1
• InChIKey: JRRFVPXVOTWEKT-UDSLXWTBSA-N
• XLogP: -6.07
• TPSA: 357.06 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.96
LogP ≤ 5	-6.07
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4S,5R)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(5-sulfanylpentoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5R)-2-[(3R,4R,6R)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 159003884) is (2S,4S,5R)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(5-sulfanylpentoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5R)-2-[(3R,4R,6R)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2S,4S,5R)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(5-sulfanylpentoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5R)-2-[(3R,4R,6R)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCO[C@@H]1OC(CO)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H](O)C1O.OCC1O[C@@H](OCCCCCS)C(O)[C@@H](O)[C@@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O.

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

The InChIKey is JRRFVPXVOTWEKT-UDSLXWTBSA-N. The full InChI is InChI=1S/C18H34O11.C17H32O11S/c1-2-3-4-5-6-26-17-15(25)13(23)16(10(8-20)28-17)29-18-14(24)12(22)11(21)9(7-19)27-18;18-6-8-10(20)11(21)13(23)17(26-8)28-15-9(7-19)27-16(14(24)12(15)22)25-4-2-1-3-5-29/h9-25H,2-8H2,1H3;8-24,29H,1-7H2/t9?,10?,11-,12-,13+,14?,15?,16-,17+,18-;8?,9?,10-,11-,12+,13?,14?,15+,16+,17-/m00/s1.

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

(2S,4S,5R)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(5-sulfanylpentoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5R)-2-[(3R,4R,6R)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 870.96 g/mol, XLogP of -6.07, 20 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(5-sulfanylpentoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5R)-2-[(3R,4R,6R)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 159003884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).