(2R,3S,4S,5R,6R)-2-(benzylperoxymethyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxane-3,4,5-triol

C19H28O12 — CID 88717516

About (2R,3S,4S,5R,6R)-2-(benzylperoxymethyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(benzylperoxymethyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxane-3,4,5-triol (PubChem CID 88717516) has the molecular formula C19H28O12 and a molecular weight of 448.42 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(benzylperoxymethyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6R)-2-(benzylperoxymethyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxane-3,4,5-triol
• PubChem CID: 88717516
• Molecular Formula: C19H28O12
• Molecular Weight: 448.42 g/mol
• Exact Mass: 448.16
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(benzylperoxymethyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxane-3,4,5-triol
• SMILES: OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](COOCc3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C19H28O12/c20-6-11-14(23)17(26)19(9-21,30-11)31-18-16(25)15(24)13(22)12(29-18)8-28-27-7-10-4-2-1-3-5-10/h1-5,11-18,20-26H,6-9H2/t11-,12-,13-,14-,15+,16-,17+,18-,19+/m1/s1
• InChIKey: COHZINHIXSFTHJ-ZSOARRGESA-N
• XLogP: -3.24
• TPSA: 187.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	448.42
LogP ≤ 5	-3.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(benzylperoxymethyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxane-3,4,5-triol?

The IUPAC name of (2R,3S,4S,5R,6R)-2-(benzylperoxymethyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxane-3,4,5-triol (CID 88717516) is (2R,3S,4S,5R,6R)-2-(benzylperoxymethyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(benzylperoxymethyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4S,5R,6R)-2-(benzylperoxymethyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxane-3,4,5-triol is OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](COOCc3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2R,3S,4S,5R,6R)-2-(benzylperoxymethyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxane-3,4,5-triol?

The InChIKey is COHZINHIXSFTHJ-ZSOARRGESA-N. The full InChI is InChI=1S/C19H28O12/c20-6-11-14(23)17(26)19(9-21,30-11)31-18-16(25)15(24)13(22)12(29-18)8-28-27-7-10-4-2-1-3-5-10/h1-5,11-18,20-26H,6-9H2/t11-,12-,13-,14-,15+,16-,17+,18-,19+/m1/s1.

What are the key properties of (2R,3S,4S,5R,6R)-2-(benzylperoxymethyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxane-3,4,5-triol?

(2R,3S,4S,5R,6R)-2-(benzylperoxymethyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxane-3,4,5-triol has a molecular weight of 448.42 g/mol, XLogP of -3.24, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6R)-2-(benzylperoxymethyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 88717516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).