[4-[(E)-3-[4-acetyloxy-2-methoxy-6-[(E,1S)-7-[4-(oxan-2-yloxy)phenyl]-5-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]hept-3-enoxy]phenyl]-3-oxoprop-1-enyl]phenyl] acetate

C45H43F3O13S — CID 23730416

About [4-[(E)-3-[4-acetyloxy-2-methoxy-6-[(E,1S)-7-[4-(oxan-2-yloxy)phenyl]-5-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]hept-3-enoxy]phenyl]-3-oxoprop-1-enyl]phenyl] acetate

[4-[(E)-3-[4-acetyloxy-2-methoxy-6-[(E,1S)-7-[4-(oxan-2-yloxy)phenyl]-5-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]hept-3-enoxy]phenyl]-3-oxoprop-1-enyl]phenyl] acetate (PubChem CID 23730416) has the molecular formula C45H43F3O13S and a molecular weight of 880.89 g/mol. Its IUPAC name is [4-[(E)-3-[4-acetyloxy-2-methoxy-6-[(E,1S)-7-[4-(oxan-2-yloxy)phenyl]-5-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]hept-3-enoxy]phenyl]-3-oxoprop-1-enyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(E)-3-[4-acetyloxy-2-methoxy-6-[(E,1S)-7-[4-(oxan-2-yloxy)phenyl]-5-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]hept-3-enoxy]phenyl]-3-oxoprop-1-enyl]phenyl] acetate
• PubChem CID: 23730416
• Molecular Formula: C45H43F3O13S
• Molecular Weight: 880.89 g/mol
• Exact Mass: 880.24
• IUPAC Name: [4-[(E)-3-[4-acetyloxy-2-methoxy-6-[(E,1S)-7-[4-(oxan-2-yloxy)phenyl]-5-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]hept-3-enoxy]phenyl]-3-oxoprop-1-enyl]phenyl] acetate
• SMILES: COc1cc(OC(C)=O)cc(O[C@@H](C/C=C/C(=O)CCc2ccc(OC3CCCCO3)cc2)c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c1C(=O)/C=C/c1ccc(OC(C)=O)cc1
• InChI: InChI=1S/C45H43F3O13S/c1-29(49)57-35-19-11-32(12-20-35)15-25-39(52)44-41(55-3)27-38(58-30(2)50)28-42(44)60-40(33-16-23-37(24-17-33)61-62(53,54)45(46,47)48)8-6-7-34(51)18-10-31-13-21-36(22-14-31)59-43-9-4-5-26-56-43/h6-7,11-17,19-25,27-28,40,43H,4-5,8-10,18,26H2,1-3H3/b7-6+,25-15+/t40-,43?/m0/s1
• InChIKey: HPTYPJVGJRFGJT-FLJXWJMWSA-N
• XLogP: 8.84
• TPSA: 167.03 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.89
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[4-acetyloxy-2-methoxy-6-[(E,1S)-7-[4-(oxan-2-yloxy)phenyl]-5-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]hept-3-enoxy]phenyl]-3-oxoprop-1-enyl]phenyl] acetate?

The IUPAC name of [4-[(E)-3-[4-acetyloxy-2-methoxy-6-[(E,1S)-7-[4-(oxan-2-yloxy)phenyl]-5-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]hept-3-enoxy]phenyl]-3-oxoprop-1-enyl]phenyl] acetate (CID 23730416) is [4-[(E)-3-[4-acetyloxy-2-methoxy-6-[(E,1S)-7-[4-(oxan-2-yloxy)phenyl]-5-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]hept-3-enoxy]phenyl]-3-oxoprop-1-enyl]phenyl] acetate.

What is the SMILES notation for [4-[(E)-3-[4-acetyloxy-2-methoxy-6-[(E,1S)-7-[4-(oxan-2-yloxy)phenyl]-5-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]hept-3-enoxy]phenyl]-3-oxoprop-1-enyl]phenyl] acetate?

The canonical SMILES for [4-[(E)-3-[4-acetyloxy-2-methoxy-6-[(E,1S)-7-[4-(oxan-2-yloxy)phenyl]-5-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]hept-3-enoxy]phenyl]-3-oxoprop-1-enyl]phenyl] acetate is COc1cc(OC(C)=O)cc(O[C@@H](C/C=C/C(=O)CCc2ccc(OC3CCCCO3)cc2)c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c1C(=O)/C=C/c1ccc(OC(C)=O)cc1.

What is the InChIKey of [4-[(E)-3-[4-acetyloxy-2-methoxy-6-[(E,1S)-7-[4-(oxan-2-yloxy)phenyl]-5-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]hept-3-enoxy]phenyl]-3-oxoprop-1-enyl]phenyl] acetate?

The InChIKey is HPTYPJVGJRFGJT-FLJXWJMWSA-N. The full InChI is InChI=1S/C45H43F3O13S/c1-29(49)57-35-19-11-32(12-20-35)15-25-39(52)44-41(55-3)27-38(58-30(2)50)28-42(44)60-40(33-16-23-37(24-17-33)61-62(53,54)45(46,47)48)8-6-7-34(51)18-10-31-13-21-36(22-14-31)59-43-9-4-5-26-56-43/h6-7,11-17,19-25,27-28,40,43H,4-5,8-10,18,26H2,1-3H3/b7-6+,25-15+/t40-,43?/m0/s1.

What are the key properties of [4-[(E)-3-[4-acetyloxy-2-methoxy-6-[(E,1S)-7-[4-(oxan-2-yloxy)phenyl]-5-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]hept-3-enoxy]phenyl]-3-oxoprop-1-enyl]phenyl] acetate?

[4-[(E)-3-[4-acetyloxy-2-methoxy-6-[(E,1S)-7-[4-(oxan-2-yloxy)phenyl]-5-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]hept-3-enoxy]phenyl]-3-oxoprop-1-enyl]phenyl] acetate has a molecular weight of 880.89 g/mol, XLogP of 8.84, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-[4-acetyloxy-2-methoxy-6-[(E,1S)-7-[4-(oxan-2-yloxy)phenyl]-5-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]hept-3-enoxy]phenyl]-3-oxoprop-1-enyl]phenyl] acetate is sourced from PubChem (CID 23730416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).