3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxytetradecanoyloxy]tetradecanoic acid

C33H62O9 — CID 171608198

About 3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxytetradecanoyloxy]tetradecanoic acid

3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxytetradecanoyloxy]tetradecanoic acid (PubChem CID 171608198) has the molecular formula C33H62O9 and a molecular weight of 602.85 g/mol. Its IUPAC name is 3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxytetradecanoyloxy]tetradecanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxytetradecanoyloxy]tetradecanoic acid
• PubChem CID: 171608198
• Molecular Formula: C33H62O9
• Molecular Weight: 602.85 g/mol
• Exact Mass: 602.44
• IUPAC Name: 3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxytetradecanoyloxy]tetradecanoic acid
• SMILES: CCCCCCCCCCCC(CC(=O)O)OC(=O)CC(CCCCCCCCCCC)OC1OC[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C33H62O9/c1-3-5-7-9-11-13-15-17-19-21-26(23-29(35)36)41-30(37)24-27(22-20-18-16-14-12-10-8-6-4-2)42-33-32(39)31(38)28(34)25-40-33/h26-28,31-34,38-39H,3-25H2,1-2H3,(H,35,36)/t26?,27?,28-,31+,32-,33?/m1/s1
• InChIKey: ONGAAWNVDIOZBO-JBWWMTLLSA-N
• XLogP: 6.43
• TPSA: 142.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.85
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxytetradecanoyloxy]tetradecanoic acid?

The IUPAC name of 3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxytetradecanoyloxy]tetradecanoic acid (CID 171608198) is 3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxytetradecanoyloxy]tetradecanoic acid.

What is the SMILES notation for 3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxytetradecanoyloxy]tetradecanoic acid?

The canonical SMILES for 3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxytetradecanoyloxy]tetradecanoic acid is CCCCCCCCCCCC(CC(=O)O)OC(=O)CC(CCCCCCCCCCC)OC1OC[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxytetradecanoyloxy]tetradecanoic acid?

The InChIKey is ONGAAWNVDIOZBO-JBWWMTLLSA-N. The full InChI is InChI=1S/C33H62O9/c1-3-5-7-9-11-13-15-17-19-21-26(23-29(35)36)41-30(37)24-27(22-20-18-16-14-12-10-8-6-4-2)42-33-32(39)31(38)28(34)25-40-33/h26-28,31-34,38-39H,3-25H2,1-2H3,(H,35,36)/t26?,27?,28-,31+,32-,33?/m1/s1.

What are the key properties of 3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxytetradecanoyloxy]tetradecanoic acid?

3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxytetradecanoyloxy]tetradecanoic acid has a molecular weight of 602.85 g/mol, XLogP of 6.43, 27 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxytetradecanoyloxy]tetradecanoic acid is sourced from PubChem (CID 171608198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).