1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 12-O-[1-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl] 3,10-dimethyldodecanedioate

C69H116O14 — CID 155653207

About 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 12-O-[1-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl] 3,10-dimethyldodecanedioate

1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 12-O-[1-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl] 3,10-dimethyldodecanedioate (PubChem CID 155653207) has the molecular formula C69H116O14 and a molecular weight of 1169.67 g/mol. Its IUPAC name is 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 12-O-[1-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl] 3,10-dimethyldodecanedioate.

Molecular Properties

• Compound Name: 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 12-O-[1-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl] 3,10-dimethyldodecanedioate
• PubChem CID: 155653207
• Molecular Formula: C69H116O14
• Molecular Weight: 1169.67 g/mol
• Exact Mass: 1168.84
• IUPAC Name: 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 12-O-[1-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl] 3,10-dimethyldodecanedioate
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC(C)CCCCCCC(C)CC(=O)OC(C)Oc1c(C/C=C(\C)CCC(=O)OC)c(OC)c(C)c2c1C(=O)OC2
• InChI: InChI=1S/C69H116O14/c1-10-12-14-16-18-20-22-24-26-28-30-32-38-42-62(71)78-50-58(51-79-63(72)43-39-33-31-29-27-25-23-21-19-17-15-13-11-2)83-65(74)49-55(5)41-37-35-34-36-40-54(4)48-64(73)81-57(7)82-68-59(46-44-53(3)45-47-61(70)76-8)67(77-9)56(6)60-52-80-69(75)66(60)68/h44,54-55,57-58H,10-43,45-52H2,1-9H3/b53-44+
• InChIKey: VJBLVMGKRSNQLY-FVHAFUQPSA-N
• XLogP: 17.74
• TPSA: 176.26 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 53
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.67
LogP ≤ 5	17.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 12-O-[1-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl] 3,10-dimethyldodecanedioate?

The IUPAC name of 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 12-O-[1-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl] 3,10-dimethyldodecanedioate (CID 155653207) is 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 12-O-[1-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl] 3,10-dimethyldodecanedioate.

What is the SMILES notation for 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 12-O-[1-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl] 3,10-dimethyldodecanedioate?

The canonical SMILES for 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 12-O-[1-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl] 3,10-dimethyldodecanedioate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC(C)CCCCCCC(C)CC(=O)OC(C)Oc1c(C/C=C(\C)CCC(=O)OC)c(OC)c(C)c2c1C(=O)OC2.

What is the InChIKey of 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 12-O-[1-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl] 3,10-dimethyldodecanedioate?

The InChIKey is VJBLVMGKRSNQLY-FVHAFUQPSA-N. The full InChI is InChI=1S/C69H116O14/c1-10-12-14-16-18-20-22-24-26-28-30-32-38-42-62(71)78-50-58(51-79-63(72)43-39-33-31-29-27-25-23-21-19-17-15-13-11-2)83-65(74)49-55(5)41-37-35-34-36-40-54(4)48-64(73)81-57(7)82-68-59(46-44-53(3)45-47-61(70)76-8)67(77-9)56(6)60-52-80-69(75)66(60)68/h44,54-55,57-58H,10-43,45-52H2,1-9H3/b53-44+.

What are the key properties of 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 12-O-[1-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl] 3,10-dimethyldodecanedioate?

1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 12-O-[1-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl] 3,10-dimethyldodecanedioate has a molecular weight of 1169.67 g/mol, XLogP of 17.74, 53 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 12-O-[1-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl] 3,10-dimethyldodecanedioate is sourced from PubChem (CID 155653207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).