(5R)-5-(2,3-dihydroxyoctadecanoyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione

C28H48O12 — CID 90976446

About (5R)-5-(2,3-dihydroxyoctadecanoyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione

(5R)-5-(2,3-dihydroxyoctadecanoyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione (PubChem CID 90976446) has the molecular formula C28H48O12 and a molecular weight of 576.68 g/mol. Its IUPAC name is (5R)-5-(2,3-dihydroxyoctadecanoyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-(2,3-dihydroxyoctadecanoyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione
• PubChem CID: 90976446
• Molecular Formula: C28H48O12
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.31
• IUPAC Name: (5R)-5-(2,3-dihydroxyoctadecanoyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione
• SMILES: CCCCCCCCCCCCCCCC(O)C(O)C(=O)[C@H]1OC(=O)C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O
• InChI: InChI=1S/C28H48O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(30)19(31)22(34)25-24(36)26(27(37)39-25)40-28-23(35)21(33)20(32)18(16-29)38-28/h17-21,23,25-26,28-33,35H,2-16H2,1H3/t17?,18-,19?,20-,21+,23-,25-,26?,28?/m1/s1
• InChIKey: SHKQNRUNXSJRAU-AKPSIDJRSA-N
• XLogP: 0.44
• TPSA: 200.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5R)-5-(2,3-dihydroxyoctadecanoyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione (CID 90976446) is (5R)-5-(2,3-dihydroxyoctadecanoyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione.

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

The canonical SMILES for (5R)-5-(2,3-dihydroxyoctadecanoyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione is CCCCCCCCCCCCCCCC(O)C(O)C(=O)[C@H]1OC(=O)C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O.

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

The InChIKey is SHKQNRUNXSJRAU-AKPSIDJRSA-N. The full InChI is InChI=1S/C28H48O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(30)19(31)22(34)25-24(36)26(27(37)39-25)40-28-23(35)21(33)20(32)18(16-29)38-28/h17-21,23,25-26,28-33,35H,2-16H2,1H3/t17?,18-,19?,20-,21+,23-,25-,26?,28?/m1/s1.

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

(5R)-5-(2,3-dihydroxyoctadecanoyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione has a molecular weight of 576.68 g/mol, XLogP of 0.44, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-(2,3-dihydroxyoctadecanoyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione is sourced from PubChem (CID 90976446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).