Hexane-1,2,5,6-tetrol;[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol

C₁₈H₃₈O₁₀ — CID 159317615

About Hexane-1,2,5,6-tetrol;[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol

Hexane-1,2,5,6-tetrol;[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol (PubChem CID 159317615) has the molecular formula C₁₈H₃₈O₁₀ and a molecular weight of 414.49 g/mol. Its IUPAC name is hexane-1,2,5,6-tetrol;[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol.

Molecular Properties

• Compound Name: Hexane-1,2,5,6-tetrol;[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol
• PubChem CID: 159317615
• Molecular Formula: C₁₈H₃₈O₁₀
• Molecular Weight: 414.49 g/mol
• Exact Mass: 414.25
• IUPAC Name: hexane-1,2,5,6-tetrol;[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol
• SMILES: OCC(O)CCC(O)CO.OC[C@@H]1CC[C@H](CO)O1.OC[C@H]1CC[C@H](CO)O1
• InChI: InChI=1S/C6H14O4.2C6H12O3/c7-3-5(9)1-2-6(10)4-8;2*7-3-5-1-2-6(4-8)9-5/h5-10H,1-4H2;2*5-8H,1-4H2/t;5-,6+;5-,6-/m..1/s1
• InChIKey: LDINFHROMTWESG-YPUMMMILSA-N
• XLogP: -2.49
• TPSA: 180.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.49
LogP ≤ 5	-2.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of Hexane-1,2,5,6-tetrol;[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol?

The IUPAC name of Hexane-1,2,5,6-tetrol;[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol (CID 159317615) is hexane-1,2,5,6-tetrol;[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol.

What is the SMILES notation for Hexane-1,2,5,6-tetrol;[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol?

The canonical SMILES for Hexane-1,2,5,6-tetrol;[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol is OCC(O)CCC(O)CO.OC[C@@H]1CC[C@H](CO)O1.OC[C@H]1CC[C@H](CO)O1.

What is the InChIKey of Hexane-1,2,5,6-tetrol;[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol?

The InChIKey is LDINFHROMTWESG-YPUMMMILSA-N. The full InChI is InChI=1S/C6H14O4.2C6H12O3/c7-3-5(9)1-2-6(10)4-8;2*7-3-5-1-2-6(4-8)9-5/h5-10H,1-4H2;2*5-8H,1-4H2/t;5-,6+;5-,6-/m..1/s1.

What are the key properties of Hexane-1,2,5,6-tetrol;[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol?

Hexane-1,2,5,6-tetrol;[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol has a molecular weight of 414.49 g/mol, XLogP of -2.49, 9 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Hexane-1,2,5,6-tetrol;[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol is sourced from PubChem (CID 159317615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159317615 — identifiers, structure, computed properties (public domain)

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