(2S,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal

C12H22O10S — CID 21115159

About (2S,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal

(2S,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal (PubChem CID 21115159) has the molecular formula C12H22O10S and a molecular weight of 358.37 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal
• PubChem CID: 21115159
• Molecular Formula: C12H22O10S
• Molecular Weight: 358.37 g/mol
• Exact Mass: 358.09
• IUPAC Name: (2S,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal
• SMILES: O=C[C@H](O)[C@@H](S[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C12H22O10S/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-/m1/s1
• InChIKey: NRLMALALYMHTSB-NIKVEEOSSA-N
• XLogP: -4.84
• TPSA: 188.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	358.37
LogP ≤ 5	-4.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal?

The IUPAC name of (2S,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal (CID 21115159) is (2S,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal.

What is the SMILES notation for (2S,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal?

The canonical SMILES for (2S,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal is O=C[C@H](O)[C@@H](S[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CO.

What is the InChIKey of (2S,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal?

The InChIKey is NRLMALALYMHTSB-NIKVEEOSSA-N. The full InChI is InChI=1S/C12H22O10S/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-/m1/s1.

What are the key properties of (2S,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal?

(2S,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal has a molecular weight of 358.37 g/mol, XLogP of -4.84, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal is sourced from PubChem (CID 21115159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).