[(E,2S,3R)-3-[(4-methoxyphenyl)methoxy]-6-[2-(4-methylphenyl)sulfonylethoxy]-6-oxohex-4-en-2-yl] (E,4R,5S)-5-[(3S)-3-(methoxymethoxy)butanoyl]oxy-4-[(4-methoxyphenyl)methoxy]hex-2-enoate

C43H54O14S — CID 13006230

IUPAC[(E,2S,3R)-3-[(4-methoxyphenyl)methoxy]-6-[2-(4-methylphenyl)sulfonylethoxy]-6-oxohex-4-en-2-yl] (E,4R,5S)-5-[(3S)-3-(methoxymethoxy)butanoyl]oxy-4-[(4-methoxyphenyl)methoxy]hex-2-enoate
SMILESCOCO[C@@H](C)CC(=O)O[C@@H](C)[C@@H](/C=C/C(=O)O[C@@H](C)[C@@H](/C=C/C(=O)OCCS(=O)(=O)c1ccc(C)cc1)OCc1ccc(OC)cc1)OCc1ccc(OC)cc1
InChIInChI=1S/C43H54O14S/c1-30-8-18-38(19-9-30)58(47,48)25-24-52-41(44)22-20-39(53-27-34-10-14-36(50-6)15-11-34)32(3)56-42(45)23-21-40(54-28-35-12-16-37(51-7)17-13-35)33(4)57-43(46)26-31(2)55-29-49-5/h8-23,31-33,39-40H,24-29H2,1-7H3/b22-20+,23-21+/t31-,32-,33-,39+,40+/m0/s1
InChIKeyUZYUUBJLPMZWGK-GVSGRDMASA-N
MW826.96 g/mol
LogP5.87
Rot. Bonds25

About [(E,2S,3R)-3-[(4-methoxyphenyl)methoxy]-6-[2-(4-methylphenyl)sulfonylethoxy]-6-oxohex-4-en-2-yl] (E,4R,5S)-5-[(3S)-3-(methoxymethoxy)butanoyl]oxy-4-[(4-methoxyphenyl)methoxy]hex-2-enoate

[(E,2S,3R)-3-[(4-methoxyphenyl)methoxy]-6-[2-(4-methylphenyl)sulfonylethoxy]-6-oxohex-4-en-2-yl] (E,4R,5S)-5-[(3S)-3-(methoxymethoxy)butanoyl]oxy-4-[(4-methoxyphenyl)methoxy]hex-2-enoate (PubChem CID 13006230) has the molecular formula C43H54O14S and a molecular weight of 826.96 g/mol. Its IUPAC name is [(E,2S,3R)-3-[(4-methoxyphenyl)methoxy]-6-[2-(4-methylphenyl)sulfonylethoxy]-6-oxohex-4-en-2-yl] (E,4R,5S)-5-[(3S)-3-(methoxymethoxy)butanoyl]oxy-4-[(4-methoxyphenyl)methoxy]hex-2-enoate.

Molecular Properties

Compound Name[(E,2S,3R)-3-[(4-methoxyphenyl)methoxy]-6-[2-(4-methylphenyl)sulfonylethoxy]-6-oxohex-4-en-2-yl] (E,4R,5S)-5-[(3S)-3-(methoxymethoxy)butanoyl]oxy-4-[(4-methoxyphenyl)methoxy]hex-2-enoate
PubChem CID13006230
Molecular FormulaC43H54O14S
Molecular Weight826.96 g/mol
Exact Mass826.32
IUPAC Name[(E,2S,3R)-3-[(4-methoxyphenyl)methoxy]-6-[2-(4-methylphenyl)sulfonylethoxy]-6-oxohex-4-en-2-yl] (E,4R,5S)-5-[(3S)-3-(methoxymethoxy)butanoyl]oxy-4-[(4-methoxyphenyl)methoxy]hex-2-enoate
SMILESCOCO[C@@H](C)CC(=O)O[C@@H](C)[C@@H](/C=C/C(=O)O[C@@H](C)[C@@H](/C=C/C(=O)OCCS(=O)(=O)c1ccc(C)cc1)OCc1ccc(OC)cc1)OCc1ccc(OC)cc1
InChIInChI=1S/C43H54O14S/c1-30-8-18-38(19-9-30)58(47,48)25-24-52-41(44)22-20-39(53-27-34-10-14-36(50-6)15-11-34)32(3)56-42(45)23-21-40(54-28-35-12-16-37(51-7)17-13-35)33(4)57-43(46)26-31(2)55-29-49-5/h8-23,31-33,39-40H,24-29H2,1-7H3/b22-20+,23-21+/t31-,32-,33-,39+,40+/m0/s1
InChIKeyUZYUUBJLPMZWGK-GVSGRDMASA-N
XLogP5.87
TPSA168.42 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.96
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E,2S,3R)-3-[(4-methoxyphenyl)methoxy]-6-[2-(4-methylphenyl)sulfonylethoxy]-6-oxohex-4-en-2-yl] (E,4R,5S)-5-[(3S)-3-(methoxymethoxy)butanoyl]oxy-4-[(4-methoxyphenyl)methoxy]hex-2-enoate with MolForge

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Related Compounds

[(E,2S)-6-[2-(4-methylphenyl)sulfonylethoxy]-6-oxohex-4-en-2-yl] (E,4R,5S)-5-[(3S)-3-(2-methoxyethoxymethoxy)butanoyl]oxy-4-[(4-methoxyphenyl)methoxy]hex-2-enoate
CID 11204908
but-3-enyl (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-2-enoate
CID 142724537
ethyl (Z,4S)-4-[(4-methoxyphenyl)methoxy]pent-2-enoate
CID 53380978
methyl (3R)-3-[(4-methoxyphenyl)methoxy]butanoate
CID 10799944
[(2S,3R)-3-[(4-methoxyphenyl)methoxy]-2-methylbutyl] 4-methylbenzenesulfonate
CID 134962077
bis[2-(4-methylphenyl)sulfonylethyl] oxalate
CID 58807069
[(2S)-4-methoxy-4-oxobutan-2-yl] (E,4R,5S)-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoyl]oxy-4-phenylmethoxyhex-2-enoate
CID 11093606
(4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55303928
(Z,2S)-2-[(4-methoxyphenyl)methoxy]hex-4-en-3-one
CID 121458348
2-[(4-methoxyphenyl)methoxy]hex-4-en-3-one
CID 78069334
propan-2-yl (2S)-2-[(4-methoxyphenyl)methoxy]propanoate
CID 141491206
2,2,2-trifluoroethyl (E,4R,5R)-6,6,6-trifluoro-4-phenylmethoxy-5-[(E,4R,5R)-6,6,6-trifluoro-5-(methoxymethoxy)-4-phenylmethoxyhex-2-enoyl]oxyhex-2-enoate
CID 101448314

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-3-[(4-methoxyphenyl)methoxy]-6-[2-(4-methylphenyl)sulfonylethoxy]-6-oxohex-4-en-2-yl] (E,4R,5S)-5-[(3S)-3-(methoxymethoxy)butanoyl]oxy-4-[(4-methoxyphenyl)methoxy]hex-2-enoate?
The IUPAC name of [(E,2S,3R)-3-[(4-methoxyphenyl)methoxy]-6-[2-(4-methylphenyl)sulfonylethoxy]-6-oxohex-4-en-2-yl] (E,4R,5S)-5-[(3S)-3-(methoxymethoxy)butanoyl]oxy-4-[(4-methoxyphenyl)methoxy]hex-2-enoate (CID 13006230) is [(E,2S,3R)-3-[(4-methoxyphenyl)methoxy]-6-[2-(4-methylphenyl)sulfonylethoxy]-6-oxohex-4-en-2-yl] (E,4R,5S)-5-[(3S)-3-(methoxymethoxy)butanoyl]oxy-4-[(4-methoxyphenyl)methoxy]hex-2-enoate.
What is the SMILES notation for [(E,2S,3R)-3-[(4-methoxyphenyl)methoxy]-6-[2-(4-methylphenyl)sulfonylethoxy]-6-oxohex-4-en-2-yl] (E,4R,5S)-5-[(3S)-3-(methoxymethoxy)butanoyl]oxy-4-[(4-methoxyphenyl)methoxy]hex-2-enoate?
The canonical SMILES for [(E,2S,3R)-3-[(4-methoxyphenyl)methoxy]-6-[2-(4-methylphenyl)sulfonylethoxy]-6-oxohex-4-en-2-yl] (E,4R,5S)-5-[(3S)-3-(methoxymethoxy)butanoyl]oxy-4-[(4-methoxyphenyl)methoxy]hex-2-enoate is COCO[C@@H](C)CC(=O)O[C@@H](C)[C@@H](/C=C/C(=O)O[C@@H](C)[C@@H](/C=C/C(=O)OCCS(=O)(=O)c1ccc(C)cc1)OCc1ccc(OC)cc1)OCc1ccc(OC)cc1.
What is the InChIKey of [(E,2S,3R)-3-[(4-methoxyphenyl)methoxy]-6-[2-(4-methylphenyl)sulfonylethoxy]-6-oxohex-4-en-2-yl] (E,4R,5S)-5-[(3S)-3-(methoxymethoxy)butanoyl]oxy-4-[(4-methoxyphenyl)methoxy]hex-2-enoate?
The InChIKey is UZYUUBJLPMZWGK-GVSGRDMASA-N. The full InChI is InChI=1S/C43H54O14S/c1-30-8-18-38(19-9-30)58(47,48)25-24-52-41(44)22-20-39(53-27-34-10-14-36(50-6)15-11-34)32(3)56-42(45)23-21-40(54-28-35-12-16-37(51-7)17-13-35)33(4)57-43(46)26-31(2)55-29-49-5/h8-23,31-33,39-40H,24-29H2,1-7H3/b22-20+,23-21+/t31-,32-,33-,39+,40+/m0/s1.
What are the key properties of [(E,2S,3R)-3-[(4-methoxyphenyl)methoxy]-6-[2-(4-methylphenyl)sulfonylethoxy]-6-oxohex-4-en-2-yl] (E,4R,5S)-5-[(3S)-3-(methoxymethoxy)butanoyl]oxy-4-[(4-methoxyphenyl)methoxy]hex-2-enoate?
[(E,2S,3R)-3-[(4-methoxyphenyl)methoxy]-6-[2-(4-methylphenyl)sulfonylethoxy]-6-oxohex-4-en-2-yl] (E,4R,5S)-5-[(3S)-3-(methoxymethoxy)butanoyl]oxy-4-[(4-methoxyphenyl)methoxy]hex-2-enoate has a molecular weight of 826.96 g/mol, XLogP of 5.87, 25 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-3-[(4-methoxyphenyl)methoxy]-6-[2-(4-methylphenyl)sulfonylethoxy]-6-oxohex-4-en-2-yl] (E,4R,5S)-5-[(3S)-3-(methoxymethoxy)butanoyl]oxy-4-[(4-methoxyphenyl)methoxy]hex-2-enoate is sourced from PubChem (CID 13006230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).