(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S)-2-hydroxy-3-oxopropoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

C15H24O14 — CID 91861468

About (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S)-2-hydroxy-3-oxopropoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S)-2-hydroxy-3-oxopropoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 91861468) has the molecular formula C15H24O14 and a molecular weight of 428.34 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S)-2-hydroxy-3-oxopropoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S)-2-hydroxy-3-oxopropoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 91861468
• Molecular Formula: C15H24O14
• Molecular Weight: 428.34 g/mol
• Exact Mass: 428.12
• IUPAC Name: (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S)-2-hydroxy-3-oxopropoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: O=C[C@@H](O)CO[C@H]1O[C@H](C(=O)O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C15H24O14/c16-1-4(18)3-26-14-10(23)8(21)11(12(29-14)13(24)25)28-15-9(22)7(20)6(19)5(2-17)27-15/h1,4-12,14-15,17-23H,2-3H2,(H,24,25)/t4-,5-,6-,7+,8-,9-,10-,11+,12+,14+,15-/m1/s1
• InChIKey: KVGLEFUSZXVFFX-XHAWGFRDSA-N
• XLogP: -5.72
• TPSA: 232.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	428.34
LogP ≤ 5	-5.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S)-2-hydroxy-3-oxopropoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S)-2-hydroxy-3-oxopropoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 91861468) is (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S)-2-hydroxy-3-oxopropoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S)-2-hydroxy-3-oxopropoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S)-2-hydroxy-3-oxopropoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is O=C[C@@H](O)CO[C@H]1O[C@H](C(=O)O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S)-2-hydroxy-3-oxopropoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is KVGLEFUSZXVFFX-XHAWGFRDSA-N. The full InChI is InChI=1S/C15H24O14/c16-1-4(18)3-26-14-10(23)8(21)11(12(29-14)13(24)25)28-15-9(22)7(20)6(19)5(2-17)27-15/h1,4-12,14-15,17-23H,2-3H2,(H,24,25)/t4-,5-,6-,7+,8-,9-,10-,11+,12+,14+,15-/m1/s1.

What are the key properties of (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S)-2-hydroxy-3-oxopropoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S)-2-hydroxy-3-oxopropoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 428.34 g/mol, XLogP of -5.72, 8 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S)-2-hydroxy-3-oxopropoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 91861468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).