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

C18H34O10S — CID 118908296

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

(2R,4S,5R)-2-[(3S,4R,6S)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(sulfanylmethyl)oxane-3,4,5-triol (PubChem CID 118908296) has the molecular formula C18H34O10S and a molecular weight of 442.53 g/mol. Its IUPAC name is (2R,4S,5R)-2-[(3S,4R,6S)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(sulfanylmethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,4S,5R)-2-[(3S,4R,6S)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(sulfanylmethyl)oxane-3,4,5-triol
• PubChem CID: 118908296
• Molecular Formula: C18H34O10S
• Molecular Weight: 442.53 g/mol
• Exact Mass: 442.19
• IUPAC Name: (2R,4S,5R)-2-[(3S,4R,6S)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(sulfanylmethyl)oxane-3,4,5-triol
• SMILES: CCCCCCO[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/C18H34O10S/c1-2-3-4-5-6-25-17-15(24)13(22)16(9(7-19)26-17)28-18-14(23)12(21)11(20)10(8-29)27-18/h9-24,29H,2-8H2,1H3/t9?,10?,11-,12-,13+,14?,15?,16+,17-,18-/m0/s1
• InChIKey: XGBBCPKDFLTSHZ-VQFQHRHBSA-N
• XLogP: -1.86
• TPSA: 158.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	442.53
LogP ≤ 5	-1.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of (2R,4S,5R)-2-[(3S,4R,6S)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(sulfanylmethyl)oxane-3,4,5-triol (CID 118908296) is (2R,4S,5R)-2-[(3S,4R,6S)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(sulfanylmethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2R,4S,5R)-2-[(3S,4R,6S)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(sulfanylmethyl)oxane-3,4,5-triol is CCCCCCO[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-[(3S,4R,6S)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(sulfanylmethyl)oxane-3,4,5-triol?

The InChIKey is XGBBCPKDFLTSHZ-VQFQHRHBSA-N. The full InChI is InChI=1S/C18H34O10S/c1-2-3-4-5-6-25-17-15(24)13(22)16(9(7-19)26-17)28-18-14(23)12(21)11(20)10(8-29)27-18/h9-24,29H,2-8H2,1H3/t9?,10?,11-,12-,13+,14?,15?,16+,17-,18-/m0/s1.

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

(2R,4S,5R)-2-[(3S,4R,6S)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(sulfanylmethyl)oxane-3,4,5-triol has a molecular weight of 442.53 g/mol, XLogP of -1.86, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R)-2-[(3S,4R,6S)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(sulfanylmethyl)oxane-3,4,5-triol is sourced from PubChem (CID 118908296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).