dimethyl 5-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzene-1,3-dicarboxylate

C22H24O10 — CID 71732083

IUPACdimethyl 5-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Oc2ccc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C22H24O10/c1-29-21(27)12-7-13(22(28)30-2)9-15(8-12)31-14-5-3-11(4-6-14)20-19(26)18(25)17(24)16(10-23)32-20/h3-9,16-20,23-26H,10H2,1-2H3/t16-,17-,18+,19+,20-/m1/s1
InChIKeyYSVQPVHEYKRCKL-SWBPCFCJSA-N
MW448.42 g/mol
LogP0.57
Rot. Bonds6

About dimethyl 5-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzene-1,3-dicarboxylate

dimethyl 5-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzene-1,3-dicarboxylate (PubChem CID 71732083) has the molecular formula C22H24O10 and a molecular weight of 448.42 g/mol. Its IUPAC name is dimethyl 5-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzene-1,3-dicarboxylate
PubChem CID71732083
Molecular FormulaC22H24O10
Molecular Weight448.42 g/mol
Exact Mass448.14
IUPAC Namedimethyl 5-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Oc2ccc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C22H24O10/c1-29-21(27)12-7-13(22(28)30-2)9-15(8-12)31-14-5-3-11(4-6-14)20-19(26)18(25)17(24)16(10-23)32-20/h3-9,16-20,23-26H,10H2,1-2H3/t16-,17-,18+,19+,20-/m1/s1
InChIKeyYSVQPVHEYKRCKL-SWBPCFCJSA-N
XLogP0.57
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 4-[2-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzoate
CID 123509847
dimethyl 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxylate
CID 46838770
N-methyl-3-[3-methyl-5-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide
CID 86697641
2-(hydroxymethyl)-6-[4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123302128
3-[2-fluoro-5-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]-N-methylbenzamide
CID 86697639
methyl 4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 56674552
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723
3-[4-fluoro-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]-N-methylbenzamide
CID 86697637
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]phenyl]oxane-3,4,5-triol
CID 154638816
(2R,3R,4R,5S,6S)-2-(4-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125425129
(2S,3R,4R,5S)-2-(4-chlorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175028100
[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone
CID 155899284

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzene-1,3-dicarboxylate (CID 71732083) is dimethyl 5-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzene-1,3-dicarboxylate is COC(=O)c1cc(Oc2ccc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzene-1,3-dicarboxylate?
The InChIKey is YSVQPVHEYKRCKL-SWBPCFCJSA-N. The full InChI is InChI=1S/C22H24O10/c1-29-21(27)12-7-13(22(28)30-2)9-15(8-12)31-14-5-3-11(4-6-14)20-19(26)18(25)17(24)16(10-23)32-20/h3-9,16-20,23-26H,10H2,1-2H3/t16-,17-,18+,19+,20-/m1/s1.
What are the key properties of dimethyl 5-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzene-1,3-dicarboxylate?
dimethyl 5-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzene-1,3-dicarboxylate has a molecular weight of 448.42 g/mol, XLogP of 0.57, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzene-1,3-dicarboxylate is sourced from PubChem (CID 71732083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).