ethanol;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;bis(propane-1,2,3-triol)

C14H34O13 — CID 173331965

About ethanol;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;bis(propane-1,2,3-triol)

ethanol;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;bis(propane-1,2,3-triol) (PubChem CID 173331965) has the molecular formula C14H34O13 and a molecular weight of 410.41 g/mol. Its IUPAC name is ethanol;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;bis(propane-1,2,3-triol).

Molecular Properties

• Compound Name: ethanol;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;bis(propane-1,2,3-triol)
• PubChem CID: 173331965
• Molecular Formula: C14H34O13
• Molecular Weight: 410.41 g/mol
• Exact Mass: 410.20
• IUPAC Name: ethanol;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;bis(propane-1,2,3-triol)
• SMILES: CCO.O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.OCC(O)CO.OCC(O)CO
• InChI: InChI=1S/C6H12O6.2C3H8O3.C2H6O/c7-1-3(9)5(11)6(12)4(10)2-8;2*4-1-3(6)2-5;1-2-3/h1,3-6,8-12H,2H2;2*3-6H,1-2H2;3H,2H2,1H3/t3-,4+,5+,6-;;;/m0.../s1
• InChIKey: YEUZMKVEIZSLOQ-DUOWGTCNSA-N
• XLogP: -6.72
• TPSA: 259.83 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	410.41
LogP ≤ 5	-6.72
H-Bond Donors ≤ 5	12
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 ethanol;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;bis(propane-1,2,3-triol)?

The IUPAC name of ethanol;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;bis(propane-1,2,3-triol) (CID 173331965) is ethanol;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;bis(propane-1,2,3-triol).

What is the SMILES notation for ethanol;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;bis(propane-1,2,3-triol)?

The canonical SMILES for ethanol;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;bis(propane-1,2,3-triol) is CCO.O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.OCC(O)CO.OCC(O)CO.

What is the InChIKey of ethanol;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;bis(propane-1,2,3-triol)?

The InChIKey is YEUZMKVEIZSLOQ-DUOWGTCNSA-N. The full InChI is InChI=1S/C6H12O6.2C3H8O3.C2H6O/c7-1-3(9)5(11)6(12)4(10)2-8;2*4-1-3(6)2-5;1-2-3/h1,3-6,8-12H,2H2;2*3-6H,1-2H2;3H,2H2,1H3/t3-,4+,5+,6-;;;/m0.../s1.

What are the key properties of ethanol;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;bis(propane-1,2,3-triol)?

ethanol;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;bis(propane-1,2,3-triol) has a molecular weight of 410.41 g/mol, XLogP of -6.72, 9 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethanol;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;bis(propane-1,2,3-triol) is sourced from PubChem (CID 173331965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).