4-[2-hexadecyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-2-hydroxy-6-methylbenzoic acid

C37H54O12 — CID 171356599

About 4-[2-hexadecyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-2-hydroxy-6-methylbenzoic acid

4-[2-hexadecyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-2-hydroxy-6-methylbenzoic acid (PubChem CID 171356599) has the molecular formula C37H54O12 and a molecular weight of 690.83 g/mol. Its IUPAC name is 4-[2-hexadecyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-2-hydroxy-6-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[2-hexadecyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-2-hydroxy-6-methylbenzoic acid
• PubChem CID: 171356599
• Molecular Formula: C37H54O12
• Molecular Weight: 690.83 g/mol
• Exact Mass: 690.36
• IUPAC Name: 4-[2-hexadecyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-2-hydroxy-6-methylbenzoic acid
• SMILES: CCCCCCCCCCCCCCCCc1cc(OC2OC(CO)C(O)C(O)C2O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1
• InChI: InChI=1S/C37H54O12/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-19-26(48-37-34(43)33(42)32(41)29(22-38)49-37)21-28(40)31(24)36(46)47-25-18-23(2)30(35(44)45)27(39)20-25/h18-21,29,32-34,37-43H,3-17,22H2,1-2H3,(H,44,45)
• InChIKey: LIZWXJMOSPPGAG-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 203.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	690.83
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-hexadecyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-2-hydroxy-6-methylbenzoic acid?

The IUPAC name of 4-[2-hexadecyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-2-hydroxy-6-methylbenzoic acid (CID 171356599) is 4-[2-hexadecyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-2-hydroxy-6-methylbenzoic acid.

What is the SMILES notation for 4-[2-hexadecyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-2-hydroxy-6-methylbenzoic acid?

The canonical SMILES for 4-[2-hexadecyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-2-hydroxy-6-methylbenzoic acid is CCCCCCCCCCCCCCCCc1cc(OC2OC(CO)C(O)C(O)C2O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1.

What is the InChIKey of 4-[2-hexadecyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-2-hydroxy-6-methylbenzoic acid?

The InChIKey is LIZWXJMOSPPGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54O12/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-19-26(48-37-34(43)33(42)32(41)29(22-38)49-37)21-28(40)31(24)36(46)47-25-18-23(2)30(35(44)45)27(39)20-25/h18-21,29,32-34,37-43H,3-17,22H2,1-2H3,(H,44,45).

What are the key properties of 4-[2-hexadecyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-2-hydroxy-6-methylbenzoic acid?

4-[2-hexadecyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-2-hydroxy-6-methylbenzoic acid has a molecular weight of 690.83 g/mol, XLogP of 5.53, 21 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-hexadecyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-2-hydroxy-6-methylbenzoic acid is sourced from PubChem (CID 171356599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).