[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoate

C28H44O8 — CID 101093728

About [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoate

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoate (PubChem CID 101093728) has the molecular formula C28H44O8 and a molecular weight of 508.65 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoate
• PubChem CID: 101093728
• Molecular Formula: C28H44O8
• Molecular Weight: 508.65 g/mol
• Exact Mass: 508.30
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoate
• SMILES: CCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C28H44O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(30)23(20)27(34)36-28-26(33)25(32)24(31)22(19-29)35-28/h7-8,15,17-18,22,24-26,28-33H,2-6,9-14,16,19H2,1H3/b8-7-/t22-,24-,25+,26-,28+/m1/s1
• InChIKey: XNLLAENVFVAUIV-UGOVUBNTSA-N
• XLogP: 3.76
• TPSA: 136.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.65
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoate?

The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoate (CID 101093728) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoate is CCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoate?

The InChIKey is XNLLAENVFVAUIV-UGOVUBNTSA-N. The full InChI is InChI=1S/C28H44O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(30)23(20)27(34)36-28-26(33)25(32)24(31)22(19-29)35-28/h7-8,15,17-18,22,24-26,28-33H,2-6,9-14,16,19H2,1H3/b8-7-/t22-,24-,25+,26-,28+/m1/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoate?

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoate has a molecular weight of 508.65 g/mol, XLogP of 3.76, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoate is sourced from PubChem (CID 101093728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).