methyl (2S,3S,4E)-3-[(1S,2R)-1-methoxy-4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxybutyl]-4-methyl-2-phenylmethoxyocta-4,7-dienoate

C36H44O8S — CID 11104176

IUPACmethyl (2S,3S,4E)-3-[(1S,2R)-1-methoxy-4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxybutyl]-4-methyl-2-phenylmethoxyocta-4,7-dienoate
SMILESC=CC/C=C(\C)[C@@H]([C@H](OC)[C@@H](CCOS(=O)(=O)c1ccc(C)cc1)OCc1ccccc1)[C@H](OCc1ccccc1)C(=O)OC
InChIInChI=1S/C36H44O8S/c1-6-7-14-28(3)33(35(36(37)41-5)43-26-30-17-12-9-13-18-30)34(40-4)32(42-25-29-15-10-8-11-16-29)23-24-44-45(38,39)31-21-19-27(2)20-22-31/h6,8-22,32-35H,1,7,23-26H2,2-5H3/b28-14+/t32-,33+,34-,35+/m1/s1
InChIKeyMAEWJWYVPMYJOY-ANRACTSBSA-N
MW636.81 g/mol
LogP6.59
Rot. Bonds19

About methyl (2S,3S,4E)-3-[(1S,2R)-1-methoxy-4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxybutyl]-4-methyl-2-phenylmethoxyocta-4,7-dienoate

methyl (2S,3S,4E)-3-[(1S,2R)-1-methoxy-4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxybutyl]-4-methyl-2-phenylmethoxyocta-4,7-dienoate (PubChem CID 11104176) has the molecular formula C36H44O8S and a molecular weight of 636.81 g/mol. Its IUPAC name is methyl (2S,3S,4E)-3-[(1S,2R)-1-methoxy-4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxybutyl]-4-methyl-2-phenylmethoxyocta-4,7-dienoate.

Molecular Properties

Compound Namemethyl (2S,3S,4E)-3-[(1S,2R)-1-methoxy-4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxybutyl]-4-methyl-2-phenylmethoxyocta-4,7-dienoate
PubChem CID11104176
Molecular FormulaC36H44O8S
Molecular Weight636.81 g/mol
Exact Mass636.28
IUPAC Namemethyl (2S,3S,4E)-3-[(1S,2R)-1-methoxy-4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxybutyl]-4-methyl-2-phenylmethoxyocta-4,7-dienoate
SMILESC=CC/C=C(\C)[C@@H]([C@H](OC)[C@@H](CCOS(=O)(=O)c1ccc(C)cc1)OCc1ccccc1)[C@H](OCc1ccccc1)C(=O)OC
InChIInChI=1S/C36H44O8S/c1-6-7-14-28(3)33(35(36(37)41-5)43-26-30-17-12-9-13-18-30)34(40-4)32(42-25-29-15-10-8-11-16-29)23-24-44-45(38,39)31-21-19-27(2)20-22-31/h6,8-22,32-35H,1,7,23-26H2,2-5H3/b28-14+/t32-,33+,34-,35+/m1/s1
InChIKeyMAEWJWYVPMYJOY-ANRACTSBSA-N
XLogP6.59
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.81
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4E)-3-[(1S,2R)-1-methoxy-4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxybutyl]-4-methyl-2-phenylmethoxyocta-4,7-dienoate with MolForge

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Related Compounds

ethyl (2S)-5-hydroxy-6-(4-methylphenyl)sulfonyloxy-4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)hexanoate
CID 88192119
methyl (3S,4R,5R,6S)-3-ethenyl-4,5,6-tris(phenylmethoxy)oct-7-enoate
CID 10505552
2,3,5-tri-O-benzyl-4-O-toluene-p-sulphonyl-aldehydo-d-ribose
CID 129653238
2,3,4-tri-O-benzyl-5-O-tosyl-l-arabinose
CID 129655218
ethyl 2-[(2R,4R,6S)-4-(4-methylphenyl)sulfonyloxy-6-phenyloxan-2-yl]acetate
CID 138968168
[(2R,3R,4R,5S)-3-benzoyloxy-4-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate
CID 145998028
[(2R,3R,5S)-3-benzoyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-4-oxooxolan-2-yl]methyl benzoate
CID 145998036
[4,5-Dibenzoyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate
CID 314435
[6-Benzoyloxy-2-(4-methylphenyl)sulfonyloxy-5-oxocyclohex-3-en-1-yl] benzoate
CID 328091
[(1R,3R,5R)-3-methoxycarbonyl-5-(4-methylphenyl)sulfonyloxycyclohexyl] benzoate
CID 11247473
methyl (2S,4R,5R,6R)-6-[(1R)-2-(4-methylphenyl)sulfonyloxy-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 14487145
Benzhydryl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate
CID 18924635

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4E)-3-[(1S,2R)-1-methoxy-4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxybutyl]-4-methyl-2-phenylmethoxyocta-4,7-dienoate?
The IUPAC name of methyl (2S,3S,4E)-3-[(1S,2R)-1-methoxy-4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxybutyl]-4-methyl-2-phenylmethoxyocta-4,7-dienoate (CID 11104176) is methyl (2S,3S,4E)-3-[(1S,2R)-1-methoxy-4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxybutyl]-4-methyl-2-phenylmethoxyocta-4,7-dienoate.
What is the SMILES notation for methyl (2S,3S,4E)-3-[(1S,2R)-1-methoxy-4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxybutyl]-4-methyl-2-phenylmethoxyocta-4,7-dienoate?
The canonical SMILES for methyl (2S,3S,4E)-3-[(1S,2R)-1-methoxy-4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxybutyl]-4-methyl-2-phenylmethoxyocta-4,7-dienoate is C=CC/C=C(\C)[C@@H]([C@H](OC)[C@@H](CCOS(=O)(=O)c1ccc(C)cc1)OCc1ccccc1)[C@H](OCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S,3S,4E)-3-[(1S,2R)-1-methoxy-4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxybutyl]-4-methyl-2-phenylmethoxyocta-4,7-dienoate?
The InChIKey is MAEWJWYVPMYJOY-ANRACTSBSA-N. The full InChI is InChI=1S/C36H44O8S/c1-6-7-14-28(3)33(35(36(37)41-5)43-26-30-17-12-9-13-18-30)34(40-4)32(42-25-29-15-10-8-11-16-29)23-24-44-45(38,39)31-21-19-27(2)20-22-31/h6,8-22,32-35H,1,7,23-26H2,2-5H3/b28-14+/t32-,33+,34-,35+/m1/s1.
What are the key properties of methyl (2S,3S,4E)-3-[(1S,2R)-1-methoxy-4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxybutyl]-4-methyl-2-phenylmethoxyocta-4,7-dienoate?
methyl (2S,3S,4E)-3-[(1S,2R)-1-methoxy-4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxybutyl]-4-methyl-2-phenylmethoxyocta-4,7-dienoate has a molecular weight of 636.81 g/mol, XLogP of 6.59, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4E)-3-[(1S,2R)-1-methoxy-4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxybutyl]-4-methyl-2-phenylmethoxyocta-4,7-dienoate is sourced from PubChem (CID 11104176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).