2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluoro-5-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate

C64H80F2O13Si — CID 158917652

IUPAC2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluoro-5-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate
SMILESCCC/C=C(/F)C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1C/C=C/c1cc(C)cc(C)c1C(=O)OCC[Si](C)(C)C.Cc1cc(C)c(C(=O)O)c(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(OC(=O)c2ccccc2)/C(F)=C\CCO)c1
InChIInChI=1S/C35H47FO6Si.C29H33FO7/c1-9-10-18-28(36)31(40-33(37)26-15-12-11-13-16-26)32-29(41-35(4,5)42-32)19-14-17-27-23-24(2)22-25(3)30(27)34(38)39-20-21-43(6,7)8;1-18-16-19(2)24(27(32)33)21(17-18)12-8-14-23-26(37-29(3,4)36-23)25(22(30)13-9-15-31)35-28(34)20-10-6-5-7-11-20/h11-18,22-23,29,31-32H,9-10,19-21H2,1-8H3;5-8,10-13,16-17,23,25-26,31H,9,14-15H2,1-4H3,(H,32,33)/b17-14+,28-18+;12-8+,22-13+/t29-,31?,32-;23-,25?,26-/m00/s1
InChIKeyJHKXJBGSBQZOEH-YPBSDNJNSA-N
MW1123.41 g/mol
LogP13.99
Rot. Bonds23

About 2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluoro-5-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate

2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluoro-5-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate (PubChem CID 158917652) has the molecular formula C64H80F2O13Si and a molecular weight of 1123.41 g/mol. Its IUPAC name is 2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluoro-5-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate.

Molecular Properties

Compound Name2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluoro-5-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate
PubChem CID158917652
Molecular FormulaC64H80F2O13Si
Molecular Weight1123.41 g/mol
Exact Mass1122.53
IUPAC Name2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluoro-5-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate
SMILESCCC/C=C(/F)C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1C/C=C/c1cc(C)cc(C)c1C(=O)OCC[Si](C)(C)C.Cc1cc(C)c(C(=O)O)c(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(OC(=O)c2ccccc2)/C(F)=C\CCO)c1
InChIInChI=1S/C35H47FO6Si.C29H33FO7/c1-9-10-18-28(36)31(40-33(37)26-15-12-11-13-16-26)32-29(41-35(4,5)42-32)19-14-17-27-23-24(2)22-25(3)30(27)34(38)39-20-21-43(6,7)8;1-18-16-19(2)24(27(32)33)21(17-18)12-8-14-23-26(37-29(3,4)36-23)25(22(30)13-9-15-31)35-28(34)20-10-6-5-7-11-20/h11-18,22-23,29,31-32H,9-10,19-21H2,1-8H3;5-8,10-13,16-17,23,25-26,31H,9,14-15H2,1-4H3,(H,32,33)/b17-14+,28-18+;12-8+,22-13+/t29-,31?,32-;23-,25?,26-/m00/s1
InChIKeyJHKXJBGSBQZOEH-YPBSDNJNSA-N
XLogP13.99
TPSA173.35 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.41
LogP ≤ 513.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluoro-5-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate with MolForge

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Related Compounds

2-[(E)-3-[(4S)-5-[(E)-1-benzoyloxy-2-fluoro-5-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S)-5-[(E)-1-benzoyloxy-2-fluoro-5-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate
CID 159313796
2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate
CID 58305110
2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate
CID 159133109
benzoic acid;2-[(1E,4R,7Z)-10-hydroxy-4-(2-hydroxypropan-2-yloxy)deca-1,7-dienyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(1E,4R,7Z)-10-hydroxy-4-(2-hydroxypropan-2-yloxy)deca-1,7-dienyl]-4,6-dimethylbenzoate
CID 159495880
[(E)-2-fluoro-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate
CID 71273318
2-[(E)-3-[(4S,5R)-5-[(Z,5S)-4-benzyl-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid
CID 58304993
tert-butyl-[(Z,4S)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dimethylhex-2-enoxy]-dimethylsilane;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate
CID 123170955
2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-enyl]-4,6-dimethylbenzoate
CID 58304633
2-trimethylsilylethyl 2-[(E)-3-[5-[(Z)-4-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate
CID 58304980
2-trimethylsilylethyl 2-[3-[(4S)-5-[(Z)-1,5-dihydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate
CID 58305042
2-[(E)-3-[5-[(Z)-6-hydroxy-5-(trifluoromethyl)hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid
CID 58304861
2-[(E)-3-[5-[(Z)-4-fluoro-1,5-dihydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid
CID 58304448

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluoro-5-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate?
The IUPAC name of 2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluoro-5-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate (CID 158917652) is 2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluoro-5-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate.
What is the SMILES notation for 2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluoro-5-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate?
The canonical SMILES for 2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluoro-5-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate is CCC/C=C(/F)C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1C/C=C/c1cc(C)cc(C)c1C(=O)OCC[Si](C)(C)C.Cc1cc(C)c(C(=O)O)c(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(OC(=O)c2ccccc2)/C(F)=C\CCO)c1.
What is the InChIKey of 2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluoro-5-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate?
The InChIKey is JHKXJBGSBQZOEH-YPBSDNJNSA-N. The full InChI is InChI=1S/C35H47FO6Si.C29H33FO7/c1-9-10-18-28(36)31(40-33(37)26-15-12-11-13-16-26)32-29(41-35(4,5)42-32)19-14-17-27-23-24(2)22-25(3)30(27)34(38)39-20-21-43(6,7)8;1-18-16-19(2)24(27(32)33)21(17-18)12-8-14-23-26(37-29(3,4)36-23)25(22(30)13-9-15-31)35-28(34)20-10-6-5-7-11-20/h11-18,22-23,29,31-32H,9-10,19-21H2,1-8H3;5-8,10-13,16-17,23,25-26,31H,9,14-15H2,1-4H3,(H,32,33)/b17-14+,28-18+;12-8+,22-13+/t29-,31?,32-;23-,25?,26-/m00/s1.
What are the key properties of 2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluoro-5-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate?
2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluoro-5-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate has a molecular weight of 1123.41 g/mol, XLogP of 13.99, 23 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluoro-5-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate is sourced from PubChem (CID 158917652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).