(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C18H34O11 — CID 71598526

About (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71598526) has the molecular formula C18H34O11 and a molecular weight of 426.46 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 71598526
• Molecular Formula: C18H34O11
• Molecular Weight: 426.46 g/mol
• Exact Mass: 426.21
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C18H34O11/c1-2-3-4-5-6-26-17-15(25)13(23)16(10(8-20)28-17)29-18-14(24)12(22)11(21)9(7-19)27-18/h9-25H,2-8H2,1H3/t9-,10-,11-,12+,13-,14-,15-,16-,17+,18-/m1/s1
• InChIKey: KRYKGRXIHMMFCB-LTHBGAKLSA-N
• XLogP: -2.79
• TPSA: 178.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	426.46
LogP ≤ 5	-2.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71598526) is (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is KRYKGRXIHMMFCB-LTHBGAKLSA-N. The full InChI is InChI=1S/C18H34O11/c1-2-3-4-5-6-26-17-15(25)13(23)16(10(8-20)28-17)29-18-14(24)12(22)11(21)9(7-19)27-18/h9-25H,2-8H2,1H3/t9-,10-,11-,12+,13-,14-,15-,16-,17+,18-/m1/s1.

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

(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 426.46 g/mol, XLogP of -2.79, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71598526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).