[(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

C37H50O13S — CID 11204908

IUPAC[(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
SMILESCOCCOCO[C@@H](C)CC(=O)O[C@@H](C)[C@@H](/C=C/C(=O)O[C@@H](C)C/C=C/C(=O)OCCS(=O)(=O)c1ccc(C)cc1)OCc1ccc(OC)cc1
InChIInChI=1S/C37H50O13S/c1-27-10-16-33(17-11-27)51(41,42)23-22-46-35(38)9-7-8-28(2)49-36(39)19-18-34(47-25-31-12-14-32(44-6)15-13-31)30(4)50-37(40)24-29(3)48-26-45-21-20-43-5/h7,9-19,28-30,34H,8,20-26H2,1-6H3/b9-7+,19-18+/t28-,29-,30-,34+/m0/s1
InChIKeyCDDICGTYMZHOQX-QEKNMCGUSA-N
MW734.86 g/mol
LogP4.69
Rot. Bonds24

About [(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

[(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 (PubChem CID 11204908) has the molecular formula C37H50O13S and a molecular weight of 734.86 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11204908
Molecular FormulaC37H50O13S
Molecular Weight734.86 g/mol
Exact Mass734.30
IUPAC Name[(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
SMILESCOCCOCO[C@@H](C)CC(=O)O[C@@H](C)[C@@H](/C=C/C(=O)O[C@@H](C)C/C=C/C(=O)OCCS(=O)(=O)c1ccc(C)cc1)OCc1ccc(OC)cc1
InChIInChI=1S/C37H50O13S/c1-27-10-16-33(17-11-27)51(41,42)23-22-46-35(38)9-7-8-28(2)49-36(39)19-18-34(47-25-31-12-14-32(44-6)15-13-31)30(4)50-37(40)24-29(3)48-26-45-21-20-43-5/h7,9-19,28-30,34H,8,20-26H2,1-6H3/b9-7+,19-18+/t28-,29-,30-,34+/m0/s1
InChIKeyCDDICGTYMZHOQX-QEKNMCGUSA-N
XLogP4.69
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.86
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-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 with MolForge

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Related Compounds

[(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
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
[(E,2R)-6-ethoxy-6-oxohex-4-en-2-yl] (E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]oct-2-enoate
CID 24756277
[(2S)-4-[(1E,3R)-1-iodo-2-methylhexa-1,5-dien-3-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate
CID 102258093
methyl (3R)-3-[(4-methoxyphenyl)methoxy]butanoate
CID 10799944
[(2S,3R)-3-[(4-methoxyphenyl)methoxy]-2-methylbutyl] 4-methylbenzenesulfonate
CID 134962077
[(2R,3R)-2-(2-ethoxyethoxy)-3-[(4-methoxyphenyl)methoxy]-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 101238588
[(2R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-en-2-yl] (4R,5R)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhexanoate
CID 102300465
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
ethyl (E,5S,6S,7R)-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-5,7-dimethyloct-2-enoate
CID 15449658

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COCCOCO[C@@H](C)CC(=O)O[C@@H](C)[C@@H](/C=C/C(=O)O[C@@H](C)C/C=C/C(=O)OCCS(=O)(=O)c1ccc(C)cc1)OCc1ccc(OC)cc1.
What is the InChIKey of [(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?
The InChIKey is CDDICGTYMZHOQX-QEKNMCGUSA-N. The full InChI is InChI=1S/C37H50O13S/c1-27-10-16-33(17-11-27)51(41,42)23-22-46-35(38)9-7-8-28(2)49-36(39)19-18-34(47-25-31-12-14-32(44-6)15-13-31)30(4)50-37(40)24-29(3)48-26-45-21-20-43-5/h7,9-19,28-30,34H,8,20-26H2,1-6H3/b9-7+,19-18+/t28-,29-,30-,34+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 734.86 g/mol, XLogP of 4.69, 24 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11204908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).