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

C12H22O11 — CID 134204645

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

2,3,4,5,6-pentahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanal (PubChem CID 134204645) has the molecular formula C12H22O11 and a molecular weight of 342.30 g/mol. Its IUPAC name is 2,3,4,5,6-pentahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanal.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanal
• PubChem CID: 134204645
• Molecular Formula: C12H22O11
• Molecular Weight: 342.30 g/mol
• Exact Mass: 342.12
• IUPAC Name: 2,3,4,5,6-pentahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanal
• SMILES: O=CC(O)C(O)C(O)(C(O)CO)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C12H22O11/c13-1-4(16)10(21)12(22,6(17)3-15)11-9(20)8(19)7(18)5(2-14)23-11/h1,4-11,14-22H,2-3H2/t4?,5-,6?,7-,8+,9-,10?,11-,12?/m1/s1
• InChIKey: MDZVNEKSTCYMTL-LZDUGUQSSA-N
• XLogP: -6.17
• TPSA: 208.37 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	342.30
LogP ≤ 5	-6.17
H-Bond Donors ≤ 5	9
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 2,3,4,5,6-pentahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanal?

The IUPAC name of 2,3,4,5,6-pentahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanal (CID 134204645) is 2,3,4,5,6-pentahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanal.

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

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

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

The InChIKey is MDZVNEKSTCYMTL-LZDUGUQSSA-N. The full InChI is InChI=1S/C12H22O11/c13-1-4(16)10(21)12(22,6(17)3-15)11-9(20)8(19)7(18)5(2-14)23-11/h1,4-11,14-22H,2-3H2/t4?,5-,6?,7-,8+,9-,10?,11-,12?/m1/s1.

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

2,3,4,5,6-pentahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanal has a molecular weight of 342.30 g/mol, XLogP of -6.17, 7 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5,6-pentahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanal is sourced from PubChem (CID 134204645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).