alumane;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroperoxymethyl)oxane-3,4,5-triol

C12H25AlO12 — CID 173064476

About alumane;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroperoxymethyl)oxane-3,4,5-triol

alumane;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroperoxymethyl)oxane-3,4,5-triol (PubChem CID 173064476) has the molecular formula C12H25AlO12 and a molecular weight of 388.30 g/mol. Its IUPAC name is alumane;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroperoxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: alumane;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroperoxymethyl)oxane-3,4,5-triol
• PubChem CID: 173064476
• Molecular Formula: C12H25AlO12
• Molecular Weight: 388.30 g/mol
• Exact Mass: 388.12
• IUPAC Name: alumane;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroperoxymethyl)oxane-3,4,5-triol
• SMILES: OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](COO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.[AlH3]
• InChI: InChI=1S/C12H22O12.Al.3H/c13-1-4-7(16)10(19)12(3-14,23-4)24-11-9(18)8(17)6(15)5(22-11)2-21-20;;;;/h4-11,13-20H,1-3H2;;;;/t4-,5-,6-,7-,8+,9-,10+,11-,12+;;;;/m1..../s1
• InChIKey: ITVOBWZZKPXOHW-QYGVOOBQSA-N
• XLogP: -6.08
• TPSA: 198.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	388.30
LogP ≤ 5	-6.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of alumane;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroperoxymethyl)oxane-3,4,5-triol?

The IUPAC name of alumane;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroperoxymethyl)oxane-3,4,5-triol (CID 173064476) is alumane;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroperoxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for alumane;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroperoxymethyl)oxane-3,4,5-triol?

The canonical SMILES for alumane;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroperoxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](COO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.[AlH3].

What is the InChIKey of alumane;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroperoxymethyl)oxane-3,4,5-triol?

The InChIKey is ITVOBWZZKPXOHW-QYGVOOBQSA-N. The full InChI is InChI=1S/C12H22O12.Al.3H/c13-1-4-7(16)10(19)12(3-14,23-4)24-11-9(18)8(17)6(15)5(22-11)2-21-20;;;;/h4-11,13-20H,1-3H2;;;;/t4-,5-,6-,7-,8+,9-,10+,11-,12+;;;;/m1..../s1.

What are the key properties of alumane;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroperoxymethyl)oxane-3,4,5-triol?

alumane;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroperoxymethyl)oxane-3,4,5-triol has a molecular weight of 388.30 g/mol, XLogP of -6.08, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for alumane;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroperoxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 173064476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).