2-[[3-[5-methyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methoxy]acetic acid

C22H26O9 — CID 56638228

IUPAC2-[[3-[5-methyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methoxy]acetic acid
SMILESCc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(-c2cccc(COCC(=O)O)c2)c1
InChIInChI=1S/C22H26O9/c1-12-5-6-16(30-22-21(28)20(27)19(26)17(9-23)31-22)15(7-12)14-4-2-3-13(8-14)10-29-11-18(24)25/h2-8,17,19-23,26-28H,9-11H2,1H3,(H,24,25)/t17-,19-,20+,21+,22+/m1/s1
InChIKeyYZSRAWVKCRAVHI-ICGSVKGVSA-N
MW434.44 g/mol
LogP0.44
Rot. Bonds8

About 2-[[3-[5-methyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methoxy]acetic acid

2-[[3-[5-methyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methoxy]acetic acid (PubChem CID 56638228) has the molecular formula C22H26O9 and a molecular weight of 434.44 g/mol. Its IUPAC name is 2-[[3-[5-methyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[3-[5-methyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methoxy]acetic acid
PubChem CID56638228
Molecular FormulaC22H26O9
Molecular Weight434.44 g/mol
Exact Mass434.16
IUPAC Name2-[[3-[5-methyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methoxy]acetic acid
SMILESCc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(-c2cccc(COCC(=O)O)c2)c1
InChIInChI=1S/C22H26O9/c1-12-5-6-16(30-22-21(28)20(27)19(26)17(9-23)31-22)15(7-12)14-4-2-3-13(8-14)10-29-11-18(24)25/h2-8,17,19-23,26-28H,9-11H2,1H3,(H,24,25)/t17-,19-,20+,21+,22+/m1/s1
InChIKeyYZSRAWVKCRAVHI-ICGSVKGVSA-N
XLogP0.44
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 50.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[3-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methoxy]acetic acid
CID 10574134
2-[3-[5-[4-[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butyl]-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid
CID 71720272
2-[3-[5-[6-[3-[3-(carboxymethyl)phenyl]-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hexyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid
CID 56603670
2-[3-[5-[5-[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pentyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid
CID 10306340
2-[3-[5-butyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid
CID 159715908
2-[3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]acetic acid
CID 19389574
2-[3-[5-[[4-[4-[[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenoxy]phenyl]methyl]-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid
CID 71720274
(2R,3S,4S,5S,6R)-2-[2-[3-(2-hydroxyethyl)phenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54271958
2-[3-[5-[4-[[4,6-bis[4-[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butoxy]-1,3,5-triazin-2-yl]oxy]butyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid
CID 10582363
2-[4-[3-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]phenoxy]acetic acid
CID 71717831
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(2-methyl-3-phenylphenoxy)oxane-3,4,5-triol
CID 68767837
(2S,3S,4S,5S,6R)-2-[[3-(3,5-dimethylphenyl)phenyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 140976423

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-methyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methoxy]acetic acid?
The IUPAC name of 2-[[3-[5-methyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methoxy]acetic acid (CID 56638228) is 2-[[3-[5-methyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[3-[5-methyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methoxy]acetic acid?
The canonical SMILES for 2-[[3-[5-methyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methoxy]acetic acid is Cc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(-c2cccc(COCC(=O)O)c2)c1.
What is the InChIKey of 2-[[3-[5-methyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methoxy]acetic acid?
The InChIKey is YZSRAWVKCRAVHI-ICGSVKGVSA-N. The full InChI is InChI=1S/C22H26O9/c1-12-5-6-16(30-22-21(28)20(27)19(26)17(9-23)31-22)15(7-12)14-4-2-3-13(8-14)10-29-11-18(24)25/h2-8,17,19-23,26-28H,9-11H2,1H3,(H,24,25)/t17-,19-,20+,21+,22+/m1/s1.
What are the key properties of 2-[[3-[5-methyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methoxy]acetic acid?
2-[[3-[5-methyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methoxy]acetic acid has a molecular weight of 434.44 g/mol, XLogP of 0.44, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5-methyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methoxy]acetic acid is sourced from PubChem (CID 56638228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).