(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

C12H24O12 — CID 87376223

About (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one (PubChem CID 87376223) has the molecular formula C12H24O12 and a molecular weight of 360.31 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one.

Molecular Properties

• Compound Name: (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
• PubChem CID: 87376223
• Molecular Formula: C12H24O12
• Molecular Weight: 360.31 g/mol
• Exact Mass: 360.13
• IUPAC Name: (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
• SMILES: O=C(CO)[C@H](O)[C@@H](O)[C@H](O)CO.O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
• InChI: InChI=1S/2C6H12O6/c2*7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2;1,3-6,8-12H,2H2/t3-,5+,6+;3-,4+,5+,6-/m10/s1
• InChIKey: PJVXUVWGSCCGHT-CXVMIXRKSA-N
• XLogP: -6.76
• TPSA: 236.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	360.31
LogP ≤ 5	-6.76
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?

The IUPAC name of (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one (CID 87376223) is (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one.

What is the SMILES notation for (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?

The canonical SMILES for (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one is O=C(CO)[C@H](O)[C@@H](O)[C@H](O)CO.O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.

What is the InChIKey of (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?

The InChIKey is PJVXUVWGSCCGHT-CXVMIXRKSA-N. The full InChI is InChI=1S/2C6H12O6/c2*7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2;1,3-6,8-12H,2H2/t3-,5+,6+;3-,4+,5+,6-/m10/s1.

What are the key properties of (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?

(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one has a molecular weight of 360.31 g/mol, XLogP of -6.76, 10 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one is sourced from PubChem (CID 87376223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).