5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxylic acid

C20H20O10 — CID 46838772

IUPAC5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1
InChIInChI=1S/C20H20O10/c21-8-14-15(22)16(23)17(24)20(30-14)29-13-3-1-9(2-4-13)10-5-11(18(25)26)7-12(6-10)19(27)28/h1-7,14-17,20-24H,8H2,(H,25,26)(H,27,28)/t14-,15-,16+,17+,20+/m1/s1
InChIKeyYXAJVXVHGDXMKF-BAPGRXHISA-N
MW420.37 g/mol
LogP-0.07
Rot. Bonds6

About 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxylic acid

5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxylic acid (PubChem CID 46838772) has the molecular formula C20H20O10 and a molecular weight of 420.37 g/mol. Its IUPAC name is 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxylic acid
PubChem CID46838772
Molecular FormulaC20H20O10
Molecular Weight420.37 g/mol
Exact Mass420.11
IUPAC Name5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1
InChIInChI=1S/C20H20O10/c21-8-14-15(22)16(23)17(24)20(30-14)29-13-3-1-9(2-4-13)10-5-11(18(25)26)7-12(6-10)19(27)28/h1-7,14-17,20-24H,8H2,(H,25,26)(H,27,28)/t14-,15-,16+,17+,20+/m1/s1
InChIKeyYXAJVXVHGDXMKF-BAPGRXHISA-N
XLogP-0.07
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.37
LogP ≤ 5-0.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxylic acid (CID 46838772) is 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1.
What is the InChIKey of 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is YXAJVXVHGDXMKF-BAPGRXHISA-N. The full InChI is InChI=1S/C20H20O10/c21-8-14-15(22)16(23)17(24)20(30-14)29-13-3-1-9(2-4-13)10-5-11(18(25)26)7-12(6-10)19(27)28/h1-7,14-17,20-24H,8H2,(H,25,26)(H,27,28)/t14-,15-,16+,17+,20+/m1/s1.
What are the key properties of 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxylic acid?
5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 420.37 g/mol, XLogP of -0.07, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 46838772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).