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

C20H38O11 — CID 101087591

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

(2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 101087591) has the molecular formula C20H38O11 and a molecular weight of 454.51 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 101087591
• Molecular Formula: C20H38O11
• Molecular Weight: 454.51 g/mol
• Exact Mass: 454.24
• IUPAC Name: (2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
• InChI: InChI=1S/C20H38O11/c1-2-3-4-5-6-7-8-28-19-17(27)18(14(24)12(10-22)29-19)31-20-16(26)15(25)13(23)11(9-21)30-20/h11-27H,2-10H2,1H3/t11-,12-,13-,14-,15+,16+,17+,18+,19-,20-/m1/s1
• InChIKey: CJPAPJYCHRLXAL-XGTFBJHHSA-N
• XLogP: -2.01
• TPSA: 178.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	454.51
LogP ≤ 5	-2.01
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,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 101087591) is (2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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

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

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

The InChIKey is CJPAPJYCHRLXAL-XGTFBJHHSA-N. The full InChI is InChI=1S/C20H38O11/c1-2-3-4-5-6-7-8-28-19-17(27)18(14(24)12(10-22)29-19)31-20-16(26)15(25)13(23)11(9-21)30-20/h11-27H,2-10H2,1H3/t11-,12-,13-,14-,15+,16+,17+,18+,19-,20-/m1/s1.

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

(2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 454.51 g/mol, XLogP of -2.01, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 101087591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).