[(1R,4R,5S,6S)-5-benzoyloxy-5,6-dihydroxy-4-octadecanoyloxycyclohex-2-en-1-yl] benzoate

C38H52O8 — CID 122206517

About [(1R,4R,5S,6S)-5-benzoyloxy-5,6-dihydroxy-4-octadecanoyloxycyclohex-2-en-1-yl] benzoate

[(1R,4R,5S,6S)-5-benzoyloxy-5,6-dihydroxy-4-octadecanoyloxycyclohex-2-en-1-yl] benzoate (PubChem CID 122206517) has the molecular formula C38H52O8 and a molecular weight of 636.83 g/mol. Its IUPAC name is [(1R,4R,5S,6S)-5-benzoyloxy-5,6-dihydroxy-4-octadecanoyloxycyclohex-2-en-1-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,4R,5S,6S)-5-benzoyloxy-5,6-dihydroxy-4-octadecanoyloxycyclohex-2-en-1-yl] benzoate
• PubChem CID: 122206517
• Molecular Formula: C38H52O8
• Molecular Weight: 636.83 g/mol
• Exact Mass: 636.37
• IUPAC Name: [(1R,4R,5S,6S)-5-benzoyloxy-5,6-dihydroxy-4-octadecanoyloxycyclohex-2-en-1-yl] benzoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1C=C[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@]1(O)OC(=O)c1ccccc1
• InChI: InChI=1S/C38H52O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-34(39)45-33-29-28-32(44-36(41)30-23-18-16-19-24-30)35(40)38(33,43)46-37(42)31-25-20-17-21-26-31/h16-21,23-26,28-29,32-33,35,40,43H,2-15,22,27H2,1H3/t32-,33-,35+,38-/m1/s1
• InChIKey: YGLRWKJOJHNMJI-BMPNGAKBSA-N
• XLogP: 7.86
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.83
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5S,6S)-5-benzoyloxy-5,6-dihydroxy-4-octadecanoyloxycyclohex-2-en-1-yl] benzoate?

The IUPAC name of [(1R,4R,5S,6S)-5-benzoyloxy-5,6-dihydroxy-4-octadecanoyloxycyclohex-2-en-1-yl] benzoate (CID 122206517) is [(1R,4R,5S,6S)-5-benzoyloxy-5,6-dihydroxy-4-octadecanoyloxycyclohex-2-en-1-yl] benzoate.

What is the SMILES notation for [(1R,4R,5S,6S)-5-benzoyloxy-5,6-dihydroxy-4-octadecanoyloxycyclohex-2-en-1-yl] benzoate?

The canonical SMILES for [(1R,4R,5S,6S)-5-benzoyloxy-5,6-dihydroxy-4-octadecanoyloxycyclohex-2-en-1-yl] benzoate is CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1C=C[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@]1(O)OC(=O)c1ccccc1.

What is the InChIKey of [(1R,4R,5S,6S)-5-benzoyloxy-5,6-dihydroxy-4-octadecanoyloxycyclohex-2-en-1-yl] benzoate?

The InChIKey is YGLRWKJOJHNMJI-BMPNGAKBSA-N. The full InChI is InChI=1S/C38H52O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-34(39)45-33-29-28-32(44-36(41)30-23-18-16-19-24-30)35(40)38(33,43)46-37(42)31-25-20-17-21-26-31/h16-21,23-26,28-29,32-33,35,40,43H,2-15,22,27H2,1H3/t32-,33-,35+,38-/m1/s1.

What are the key properties of [(1R,4R,5S,6S)-5-benzoyloxy-5,6-dihydroxy-4-octadecanoyloxycyclohex-2-en-1-yl] benzoate?

[(1R,4R,5S,6S)-5-benzoyloxy-5,6-dihydroxy-4-octadecanoyloxycyclohex-2-en-1-yl] benzoate has a molecular weight of 636.83 g/mol, XLogP of 7.86, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,5S,6S)-5-benzoyloxy-5,6-dihydroxy-4-octadecanoyloxycyclohex-2-en-1-yl] benzoate is sourced from PubChem (CID 122206517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).