[5-[5-[2-[(2E,4E)-deca-2,4-dienoyl]oxy-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2E,4E,8E,10E)-7-hydroxy-12-methyltrideca-2,4,8,10-tetraenoate

C43H60O16 — CID 6438679

About [5-[5-[2-[(2E,4E)-deca-2,4-dienoyl]oxy-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2E,4E,8E,10E)-7-hydroxy-12-methyltrideca-2,4,8,10-tetraenoate

[5-[5-[2-[(2E,4E)-deca-2,4-dienoyl]oxy-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2E,4E,8E,10E)-7-hydroxy-12-methyltrideca-2,4,8,10-tetraenoate (PubChem CID 6438679) has the molecular formula C43H60O16 and a molecular weight of 832.94 g/mol. Its IUPAC name is [5-[5-[2-[(2E,4E)-deca-2,4-dienoyl]oxy-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2E,4E,8E,10E)-7-hydroxy-12-methyltrideca-2,4,8,10-tetraenoate.

Molecular Properties

• Compound Name: [5-[5-[2-[(2E,4E)-deca-2,4-dienoyl]oxy-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2E,4E,8E,10E)-7-hydroxy-12-methyltrideca-2,4,8,10-tetraenoate
• PubChem CID: 6438679
• Molecular Formula: C43H60O16
• Molecular Weight: 832.94 g/mol
• Exact Mass: 832.39
• IUPAC Name: [5-[5-[2-[(2E,4E)-deca-2,4-dienoyl]oxy-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2E,4E,8E,10E)-7-hydroxy-12-methyltrideca-2,4,8,10-tetraenoate
• SMILES: CCCCC/C=C/C=C/C(=O)OCC(O)C1OC(OC2C(CO)OC(c3c(O)cc(O)cc3CO)C(O)C2OC(=O)/C=C/C=C/CC(O)/C=C/C=C/C(C)C)C(O)C1O
• InChI: InChI=1S/C43H60O16/c1-4-5-6-7-8-9-12-19-33(50)55-25-31(49)39-36(52)37(53)43(58-39)59-40-32(24-45)56-41(35-27(23-44)21-29(47)22-30(35)48)38(54)42(40)57-34(51)20-13-10-11-17-28(46)18-15-14-16-26(2)3/h8-16,18-22,26,28,31-32,36-49,52-54H,4-7,17,23-25H2,1-3H3/b9-8+,11-10+,16-14+,18-15+,19-12+,20-13+
• InChIKey: XTPPYHVGAMJHPL-WAXQHDLUSA-N
• XLogP: 2.36
• TPSA: 262.36 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.94
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[5-[2-[(2E,4E)-deca-2,4-dienoyl]oxy-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2E,4E,8E,10E)-7-hydroxy-12-methyltrideca-2,4,8,10-tetraenoate?

The IUPAC name of [5-[5-[2-[(2E,4E)-deca-2,4-dienoyl]oxy-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2E,4E,8E,10E)-7-hydroxy-12-methyltrideca-2,4,8,10-tetraenoate (CID 6438679) is [5-[5-[2-[(2E,4E)-deca-2,4-dienoyl]oxy-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2E,4E,8E,10E)-7-hydroxy-12-methyltrideca-2,4,8,10-tetraenoate.

What is the SMILES notation for [5-[5-[2-[(2E,4E)-deca-2,4-dienoyl]oxy-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2E,4E,8E,10E)-7-hydroxy-12-methyltrideca-2,4,8,10-tetraenoate?

The canonical SMILES for [5-[5-[2-[(2E,4E)-deca-2,4-dienoyl]oxy-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2E,4E,8E,10E)-7-hydroxy-12-methyltrideca-2,4,8,10-tetraenoate is CCCCC/C=C/C=C/C(=O)OCC(O)C1OC(OC2C(CO)OC(c3c(O)cc(O)cc3CO)C(O)C2OC(=O)/C=C/C=C/CC(O)/C=C/C=C/C(C)C)C(O)C1O.

What is the InChIKey of [5-[5-[2-[(2E,4E)-deca-2,4-dienoyl]oxy-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2E,4E,8E,10E)-7-hydroxy-12-methyltrideca-2,4,8,10-tetraenoate?

The InChIKey is XTPPYHVGAMJHPL-WAXQHDLUSA-N. The full InChI is InChI=1S/C43H60O16/c1-4-5-6-7-8-9-12-19-33(50)55-25-31(49)39-36(52)37(53)43(58-39)59-40-32(24-45)56-41(35-27(23-44)21-29(47)22-30(35)48)38(54)42(40)57-34(51)20-13-10-11-17-28(46)18-15-14-16-26(2)3/h8-16,18-22,26,28,31-32,36-49,52-54H,4-7,17,23-25H2,1-3H3/b9-8+,11-10+,16-14+,18-15+,19-12+,20-13+.

What are the key properties of [5-[5-[2-[(2E,4E)-deca-2,4-dienoyl]oxy-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2E,4E,8E,10E)-7-hydroxy-12-methyltrideca-2,4,8,10-tetraenoate?

[5-[5-[2-[(2E,4E)-deca-2,4-dienoyl]oxy-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2E,4E,8E,10E)-7-hydroxy-12-methyltrideca-2,4,8,10-tetraenoate has a molecular weight of 832.94 g/mol, XLogP of 2.36, 22 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[5-[2-[(2E,4E)-deca-2,4-dienoyl]oxy-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2E,4E,8E,10E)-7-hydroxy-12-methyltrideca-2,4,8,10-tetraenoate is sourced from PubChem (CID 6438679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).