[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] dodecanoate

C24H44O13 — CID 175188531

About [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] dodecanoate

[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] dodecanoate (PubChem CID 175188531) has the molecular formula C24H44O13 and a molecular weight of 540.60 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] dodecanoate.

Molecular Properties

• Compound Name: [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] dodecanoate
• PubChem CID: 175188531
• Molecular Formula: C24H44O13
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.28
• IUPAC Name: [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)OC1(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C24H44O13/c1-2-3-4-5-6-7-8-9-10-11-16(27)36-24(22(33)20(31)18(29)15(13-26)35-24)37-23-21(32)19(30)17(28)14(12-25)34-23/h14-15,17-23,25-26,28-33H,2-13H2,1H3/t14-,15-,17+,18-,19+,20+,21-,22-,23+,24?/m1/s1
• InChIKey: ITNHPDWGHNPJHI-FLXAPXPISA-N
• XLogP: -1.61
• TPSA: 215.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	-1.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] dodecanoate?

The IUPAC name of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] dodecanoate (CID 175188531) is [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] dodecanoate.

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

The canonical SMILES for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] dodecanoate is CCCCCCCCCCCC(=O)OC1(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is ITNHPDWGHNPJHI-FLXAPXPISA-N. The full InChI is InChI=1S/C24H44O13/c1-2-3-4-5-6-7-8-9-10-11-16(27)36-24(22(33)20(31)18(29)15(13-26)35-24)37-23-21(32)19(30)17(28)14(12-25)34-23/h14-15,17-23,25-26,28-33H,2-13H2,1H3/t14-,15-,17+,18-,19+,20+,21-,22-,23+,24?/m1/s1.

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

[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] dodecanoate has a molecular weight of 540.60 g/mol, XLogP of -1.61, 15 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] dodecanoate is sourced from PubChem (CID 175188531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).