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

C67H86F2O20Si — CID 159313796

IUPAC2-[(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
SMILESCOCOc1cc(OC)cc(/C=C/C[C@@H]2OC(C)(C)OC2C(OC(=O)c2ccccc2)/C(F)=C\CC(C)O)c1C(=O)O.COCOc1cc(OC)cc(/C=C/C[C@@H]2OC(C)(C)OC2C(OC(=O)c2ccccc2)/C(F)=C\CC(C)O)c1C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C36H49FO10Si.C31H37FO10/c1-24(38)17-18-28(37)32(45-34(39)25-13-10-9-11-14-25)33-29(46-36(2,3)47-33)16-12-15-26-21-27(42-5)22-30(44-23-41-4)31(26)35(40)43-19-20-48(6,7)8;1-19(33)14-15-23(32)27(40-30(36)20-10-7-6-8-11-20)28-24(41-31(2,3)42-28)13-9-12-21-16-22(38-5)17-25(39-18-37-4)26(21)29(34)35/h9-15,18,21-22,24,29,32-33,38H,16-17,19-20,23H2,1-8H3;6-12,15-17,19,24,27-28,33H,13-14,18H2,1-5H3,(H,34,35)/b15-12+,28-18+;12-9+,23-15+/t24?,29-,32?,33?;19?,24-,27?,28?/m00/s1
InChIKeyLCWLPRIUMWGJLT-NHAVHLKISA-N
MW1277.49 g/mol
LogP12.10
Rot. Bonds31

About 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

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 (PubChem CID 159313796) has the molecular formula C67H86F2O20Si and a molecular weight of 1277.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID159313796
Molecular FormulaC67H86F2O20Si
Molecular Weight1277.49 g/mol
Exact Mass1276.54
IUPAC Name2-[(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
SMILESCOCOc1cc(OC)cc(/C=C/C[C@@H]2OC(C)(C)OC2C(OC(=O)c2ccccc2)/C(F)=C\CC(C)O)c1C(=O)O.COCOc1cc(OC)cc(/C=C/C[C@@H]2OC(C)(C)OC2C(OC(=O)c2ccccc2)/C(F)=C\CC(C)O)c1C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C36H49FO10Si.C31H37FO10/c1-24(38)17-18-28(37)32(45-34(39)25-13-10-9-11-14-25)33-29(46-36(2,3)47-33)16-12-15-26-21-27(42-5)22-30(44-23-41-4)31(26)35(40)43-19-20-48(6,7)8;1-19(33)14-15-23(32)27(40-30(36)20-10-7-6-8-11-20)28-24(41-31(2,3)42-28)13-9-12-21-16-22(38-5)17-25(39-18-37-4)26(21)29(34)35/h9-15,18,21-22,24,29,32-33,38H,16-17,19-20,23H2,1-8H3;6-12,15-17,19,24,27-28,33H,13-14,18H2,1-5H3,(H,34,35)/b15-12+,28-18+;12-9+,23-15+/t24?,29-,32?,33?;19?,24-,27?,28?/m00/s1
InChIKeyLCWLPRIUMWGJLT-NHAVHLKISA-N
XLogP12.10
TPSA248.96 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds31
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001277.49
LogP ≤ 512.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(2R,3S)-2-benzyl-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate
CID 89283714
2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(5R)-1-benzoyloxy-5-methylsulfonyloxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate
CID 91102105
2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4S,5S)-1-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate
CID 88956783
2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[1-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trifluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate
CID 91099940
2-[3-[(4S)-5-(1-benzoyloxy-4-fluoro-5-hydroxy-4-methylhex-2-enyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoic acid
CID 91392682
2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5R)-1-benzoyloxy-5-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-methylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-bis(methoxymethoxy)benzoate
CID 159673561
2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxy-5-fluorooxy-1-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate
CID 58750109
2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate
CID 89025022
2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(difluoromethoxy)-6-(methoxymethoxy)benzoic acid
CID 59466936
2-trimethylsilylethyl 2-[3-[(4S,5R)-5-[(4R,5R)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate
CID 91087816
2-trimethylsilylethyl 2-[3-[(4S,5R)-5-[(5S)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate
CID 91438934
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCOc1cc(OC)cc(/C=C/C[C@@H]2OC(C)(C)OC2C(OC(=O)c2ccccc2)/C(F)=C\CC(C)O)c1C(=O)O.COCOc1cc(OC)cc(/C=C/C[C@@H]2OC(C)(C)OC2C(OC(=O)c2ccccc2)/C(F)=C\CC(C)O)c1C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 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?
The InChIKey is LCWLPRIUMWGJLT-NHAVHLKISA-N. The full InChI is InChI=1S/C36H49FO10Si.C31H37FO10/c1-24(38)17-18-28(37)32(45-34(39)25-13-10-9-11-14-25)33-29(46-36(2,3)47-33)16-12-15-26-21-27(42-5)22-30(44-23-41-4)31(26)35(40)43-19-20-48(6,7)8;1-19(33)14-15-23(32)27(40-30(36)20-10-7-6-8-11-20)28-24(41-31(2,3)42-28)13-9-12-21-16-22(38-5)17-25(39-18-37-4)26(21)29(34)35/h9-15,18,21-22,24,29,32-33,38H,16-17,19-20,23H2,1-8H3;6-12,15-17,19,24,27-28,33H,13-14,18H2,1-5H3,(H,34,35)/b15-12+,28-18+;12-9+,23-15+/t24?,29-,32?,33?;19?,24-,27?,28?/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 1277.49 g/mol, XLogP of 12.10, 31 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159313796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).