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

C15H28O11S — CID 57345693

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

(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-sulfanylpropoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 57345693) has the molecular formula C15H28O11S and a molecular weight of 416.45 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-sulfanylpropoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-sulfanylpropoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 57345693
• Molecular Formula: C15H28O11S
• Molecular Weight: 416.45 g/mol
• Exact Mass: 416.14
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-sulfanylpropoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](OCCCS)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C15H28O11S/c16-4-6-8(18)10(20)11(21)15(25-6)26-13-9(19)7(5-17)24-14(12(13)22)23-2-1-3-27/h6-22,27H,1-5H2/t6-,7-,8+,9-,10+,11-,12-,13+,14+,15+/m1/s1
• InChIKey: PYRCZNKRDITDAC-UTLKVJPESA-N
• XLogP: -4.05
• TPSA: 178.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	416.45
LogP ≤ 5	-4.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-sulfanylpropoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 57345693) is (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-sulfanylpropoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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

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

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

The InChIKey is PYRCZNKRDITDAC-UTLKVJPESA-N. The full InChI is InChI=1S/C15H28O11S/c16-4-6-8(18)10(20)11(21)15(25-6)26-13-9(19)7(5-17)24-14(12(13)22)23-2-1-3-27/h6-22,27H,1-5H2/t6-,7-,8+,9-,10+,11-,12-,13+,14+,15+/m1/s1.

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

(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-sulfanylpropoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 416.45 g/mol, XLogP of -4.05, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-sulfanylpropoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 57345693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).