(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2S,3S)-3-hydroxyoxiran-2-yl]methoxy]oxane-3,4,5-triol

C9H16O8 — CID 171124876

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2S,3S)-3-hydroxyoxiran-2-yl]methoxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2S,3S)-3-hydroxyoxiran-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 171124876) has the molecular formula C9H16O8 and a molecular weight of 252.22 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2S,3S)-3-hydroxyoxiran-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2S,3S)-3-hydroxyoxiran-2-yl]methoxy]oxane-3,4,5-triol
• PubChem CID: 171124876
• Molecular Formula: C9H16O8
• Molecular Weight: 252.22 g/mol
• Exact Mass: 252.08
• IUPAC Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2S,3S)-3-hydroxyoxiran-2-yl]methoxy]oxane-3,4,5-triol
• SMILES: OC[C@H]1O[C@H](OC[C@@H]2O[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C9H16O8/c10-1-3-5(11)6(12)7(13)9(17-3)15-2-4-8(14)16-4/h3-14H,1-2H2/t3-,4+,5-,6+,7-,8+,9+/m1/s1
• InChIKey: NFQXLXQLSJWKSP-BGLKIOTKSA-N
• XLogP: -3.48
• TPSA: 132.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	252.22
LogP ≤ 5	-3.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2S,3S)-3-hydroxyoxiran-2-yl]methoxy]oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2S,3S)-3-hydroxyoxiran-2-yl]methoxy]oxane-3,4,5-triol (CID 171124876) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2S,3S)-3-hydroxyoxiran-2-yl]methoxy]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2S,3S)-3-hydroxyoxiran-2-yl]methoxy]oxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2S,3S)-3-hydroxyoxiran-2-yl]methoxy]oxane-3,4,5-triol is OC[C@H]1O[C@H](OC[C@@H]2O[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2S,3S)-3-hydroxyoxiran-2-yl]methoxy]oxane-3,4,5-triol?

The InChIKey is NFQXLXQLSJWKSP-BGLKIOTKSA-N. The full InChI is InChI=1S/C9H16O8/c10-1-3-5(11)6(12)7(13)9(17-3)15-2-4-8(14)16-4/h3-14H,1-2H2/t3-,4+,5-,6+,7-,8+,9+/m1/s1.

What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2S,3S)-3-hydroxyoxiran-2-yl]methoxy]oxane-3,4,5-triol?

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2S,3S)-3-hydroxyoxiran-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 252.22 g/mol, XLogP of -3.48, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2S,3S)-3-hydroxyoxiran-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 171124876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).