methyl 4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]phenyl]methyl]benzoate

C21H24O6S — CID 58238994

IUPACmethyl 4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]phenyl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2cccc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C21H24O6S/c1-27-21(26)14-7-5-12(6-8-14)9-13-3-2-4-15(10-13)20-19(25)18(24)17(23)16(11-22)28-20/h2-8,10,16-20,22-25H,9,11H2,1H3/t16-,17-,18+,19-,20+/m1/s1
InChIKeyCJRGYLDFEKEILB-OBKDMQGPSA-N
MW404.48 g/mol
LogP1.30
Rot. Bonds5

About methyl 4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]phenyl]methyl]benzoate

methyl 4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]phenyl]methyl]benzoate (PubChem CID 58238994) has the molecular formula C21H24O6S and a molecular weight of 404.48 g/mol. Its IUPAC name is methyl 4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]phenyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]phenyl]methyl]benzoate
PubChem CID58238994
Molecular FormulaC21H24O6S
Molecular Weight404.48 g/mol
Exact Mass404.13
IUPAC Namemethyl 4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]phenyl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2cccc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C21H24O6S/c1-27-21(26)14-7-5-12(6-8-14)9-13-3-2-4-15(10-13)20-19(25)18(24)17(23)16(11-22)28-20/h2-8,10,16-20,22-25H,9,11H2,1H3/t16-,17-,18+,19-,20+/m1/s1
InChIKeyCJRGYLDFEKEILB-OBKDMQGPSA-N
XLogP1.30
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]phenyl]methyl]benzoate with MolForge

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Related Compounds

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CID 68972848
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CID 172638888
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 58239079
methyl 3-[(4-nitrophenyl)methyl]benzoate
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ethane;methyl 4-[(benzylamino)methyl]benzoate
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methyl 4-[(3,4,5-trimethoxyphenyl)methyl]benzoate
CID 19861876
methyl 4-[[(3-methoxyphenyl)methylamino]methyl]benzoate
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methyl 4-[[3-(methylaminomethyl)phenoxy]methyl]benzoate
CID 60883533
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-[(2,4-difluorophenyl)methyl]benzoate
CID 101156425
methyl 3-fluoro-4-[(3-fluorophenyl)methyl]benzoate
CID 67973755
methyl 4-[(2,2-dimethylhydrazinyl)methyl]benzoate
CID 83006457

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]phenyl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]phenyl]methyl]benzoate (CID 58238994) is methyl 4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]phenyl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]phenyl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]phenyl]methyl]benzoate is COC(=O)c1ccc(Cc2cccc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1.
What is the InChIKey of methyl 4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]phenyl]methyl]benzoate?
The InChIKey is CJRGYLDFEKEILB-OBKDMQGPSA-N. The full InChI is InChI=1S/C21H24O6S/c1-27-21(26)14-7-5-12(6-8-14)9-13-3-2-4-15(10-13)20-19(25)18(24)17(23)16(11-22)28-20/h2-8,10,16-20,22-25H,9,11H2,1H3/t16-,17-,18+,19-,20+/m1/s1.
What are the key properties of methyl 4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]phenyl]methyl]benzoate?
methyl 4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]phenyl]methyl]benzoate has a molecular weight of 404.48 g/mol, XLogP of 1.30, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]phenyl]methyl]benzoate is sourced from PubChem (CID 58238994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).