[(2S,4S,5S)-5-[(1R)-1-(4-benzoyloxy-3-ethoxy-2-prop-2-enylphenyl)prop-2-enyl]-4-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxypropyl]-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate

C49H44F6O10S — CID 11297568

IUPAC[(2S,4S,5S)-5-[(1R)-1-(4-benzoyloxy-3-ethoxy-2-prop-2-enylphenyl)prop-2-enyl]-4-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxypropyl]-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate
SMILESC=CCc1c([C@@H](C=C)[C@@H]2O[C@H](c3ccccc3)O[C@]2(COC(=O)c2ccccc2)C[C@H](C)OS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc(OC(=O)c2ccccc2)c1OCC
InChIInChI=1S/C49H44F6O10S/c1-5-17-40-39(24-25-41(42(40)60-7-3)62-45(57)33-20-13-9-14-21-33)38(6-2)43-47(30-61-44(56)32-18-11-8-12-19-32,64-46(63-43)34-22-15-10-16-23-34)29-31(4)65-66(58,59)37-27-35(48(50,51)52)26-36(28-37)49(53,54)55/h5-6,8-16,18-28,31,38,43,46H,1-2,7,17,29-30H2,3-4H3/t31-,38+,43-,46-,47-/m0/s1
InChIKeyJSNNOFGHUYRCBT-YPKBXBHRSA-N
MW938.94 g/mol
LogP11.23
Rot. Bonds18

About [(2S,4S,5S)-5-[(1R)-1-(4-benzoyloxy-3-ethoxy-2-prop-2-enylphenyl)prop-2-enyl]-4-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxypropyl]-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate

[(2S,4S,5S)-5-[(1R)-1-(4-benzoyloxy-3-ethoxy-2-prop-2-enylphenyl)prop-2-enyl]-4-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxypropyl]-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate (PubChem CID 11297568) has the molecular formula C49H44F6O10S and a molecular weight of 938.94 g/mol. Its IUPAC name is [(2S,4S,5S)-5-[(1R)-1-(4-benzoyloxy-3-ethoxy-2-prop-2-enylphenyl)prop-2-enyl]-4-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxypropyl]-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,4S,5S)-5-[(1R)-1-(4-benzoyloxy-3-ethoxy-2-prop-2-enylphenyl)prop-2-enyl]-4-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxypropyl]-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate
PubChem CID11297568
Molecular FormulaC49H44F6O10S
Molecular Weight938.94 g/mol
Exact Mass938.26
IUPAC Name[(2S,4S,5S)-5-[(1R)-1-(4-benzoyloxy-3-ethoxy-2-prop-2-enylphenyl)prop-2-enyl]-4-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxypropyl]-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate
SMILESC=CCc1c([C@@H](C=C)[C@@H]2O[C@H](c3ccccc3)O[C@]2(COC(=O)c2ccccc2)C[C@H](C)OS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc(OC(=O)c2ccccc2)c1OCC
InChIInChI=1S/C49H44F6O10S/c1-5-17-40-39(24-25-41(42(40)60-7-3)62-45(57)33-20-13-9-14-21-33)38(6-2)43-47(30-61-44(56)32-18-11-8-12-19-32,64-46(63-43)34-22-15-10-16-23-34)29-31(4)65-66(58,59)37-27-35(48(50,51)52)26-36(28-37)49(53,54)55/h5-6,8-16,18-28,31,38,43,46H,1-2,7,17,29-30H2,3-4H3/t31-,38+,43-,46-,47-/m0/s1
InChIKeyJSNNOFGHUYRCBT-YPKBXBHRSA-N
XLogP11.23
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.94
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-5-[(1R)-1-(4-benzoyloxy-3-ethoxy-2-prop-2-enylphenyl)prop-2-enyl]-4-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxypropyl]-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate?
The IUPAC name of [(2S,4S,5S)-5-[(1R)-1-(4-benzoyloxy-3-ethoxy-2-prop-2-enylphenyl)prop-2-enyl]-4-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxypropyl]-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate (CID 11297568) is [(2S,4S,5S)-5-[(1R)-1-(4-benzoyloxy-3-ethoxy-2-prop-2-enylphenyl)prop-2-enyl]-4-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxypropyl]-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate.
What is the SMILES notation for [(2S,4S,5S)-5-[(1R)-1-(4-benzoyloxy-3-ethoxy-2-prop-2-enylphenyl)prop-2-enyl]-4-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxypropyl]-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate?
The canonical SMILES for [(2S,4S,5S)-5-[(1R)-1-(4-benzoyloxy-3-ethoxy-2-prop-2-enylphenyl)prop-2-enyl]-4-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxypropyl]-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate is C=CCc1c([C@@H](C=C)[C@@H]2O[C@H](c3ccccc3)O[C@]2(COC(=O)c2ccccc2)C[C@H](C)OS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc(OC(=O)c2ccccc2)c1OCC.
What is the InChIKey of [(2S,4S,5S)-5-[(1R)-1-(4-benzoyloxy-3-ethoxy-2-prop-2-enylphenyl)prop-2-enyl]-4-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxypropyl]-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate?
The InChIKey is JSNNOFGHUYRCBT-YPKBXBHRSA-N. The full InChI is InChI=1S/C49H44F6O10S/c1-5-17-40-39(24-25-41(42(40)60-7-3)62-45(57)33-20-13-9-14-21-33)38(6-2)43-47(30-61-44(56)32-18-11-8-12-19-32,64-46(63-43)34-22-15-10-16-23-34)29-31(4)65-66(58,59)37-27-35(48(50,51)52)26-36(28-37)49(53,54)55/h5-6,8-16,18-28,31,38,43,46H,1-2,7,17,29-30H2,3-4H3/t31-,38+,43-,46-,47-/m0/s1.
What are the key properties of [(2S,4S,5S)-5-[(1R)-1-(4-benzoyloxy-3-ethoxy-2-prop-2-enylphenyl)prop-2-enyl]-4-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxypropyl]-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate?
[(2S,4S,5S)-5-[(1R)-1-(4-benzoyloxy-3-ethoxy-2-prop-2-enylphenyl)prop-2-enyl]-4-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxypropyl]-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate has a molecular weight of 938.94 g/mol, XLogP of 11.23, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S)-5-[(1R)-1-(4-benzoyloxy-3-ethoxy-2-prop-2-enylphenyl)prop-2-enyl]-4-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxypropyl]-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate is sourced from PubChem (CID 11297568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).