1-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]undecan-2-one

C23H42O11 — CID 24759317

About 1-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]undecan-2-one

1-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]undecan-2-one (PubChem CID 24759317) has the molecular formula C23H42O11 and a molecular weight of 494.58 g/mol. Its IUPAC name is 1-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]undecan-2-one.

Molecular Properties

• Compound Name: 1-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]undecan-2-one
• PubChem CID: 24759317
• Molecular Formula: C23H42O11
• Molecular Weight: 494.58 g/mol
• Exact Mass: 494.27
• IUPAC Name: 1-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]undecan-2-one
• SMILES: CCCCCCCCCC(=O)C[C@@H]1O[C@H](CO)C(OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C23H42O11/c1-2-3-4-5-6-7-8-9-13(26)10-14-17(27)20(30)22(16(12-25)32-14)34-23-21(31)19(29)18(28)15(11-24)33-23/h14-25,27-31H,2-12H2,1H3/t14-,15+,16+,17-,18-,19-,20+,21+,22?,23?/m0/s1
• InChIKey: OMXFPHJEFSYKMQ-YSPUUCOBSA-N
• XLogP: -1.25
• TPSA: 186.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	494.58
LogP ≤ 5	-1.25
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 1-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]undecan-2-one?

The IUPAC name of 1-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]undecan-2-one (CID 24759317) is 1-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]undecan-2-one.

What is the SMILES notation for 1-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]undecan-2-one?

The canonical SMILES for 1-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]undecan-2-one is CCCCCCCCCC(=O)C[C@@H]1O[C@H](CO)C(OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.

What is the InChIKey of 1-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]undecan-2-one?

The InChIKey is OMXFPHJEFSYKMQ-YSPUUCOBSA-N. The full InChI is InChI=1S/C23H42O11/c1-2-3-4-5-6-7-8-9-13(26)10-14-17(27)20(30)22(16(12-25)32-14)34-23-21(31)19(29)18(28)15(11-24)33-23/h14-25,27-31H,2-12H2,1H3/t14-,15+,16+,17-,18-,19-,20+,21+,22?,23?/m0/s1.

What are the key properties of 1-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]undecan-2-one?

1-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]undecan-2-one has a molecular weight of 494.58 g/mol, XLogP of -1.25, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]undecan-2-one is sourced from PubChem (CID 24759317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).