(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-oxo-3,4-dihydro-2H-pyrano[2,3-f]chromene-10-carboxylic acid

C19H14O9 — CID 132575229

IUPAC(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-oxo-3,4-dihydro-2H-pyrano[2,3-f]chromene-10-carboxylic acid
SMILESO=C(O)c1cc(=O)oc2cc(O)c3c(c12)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C3
InChIInChI=1S/C19H14O9/c20-10-2-1-7(3-12(10)22)17-13(23)4-8-11(21)6-14-16(18(8)28-17)9(19(25)26)5-15(24)27-14/h1-3,5-6,13,17,20-23H,4H2,(H,25,26)/t13-,17-/m1/s1
InChIKeyJYTVYZPUNTVSAN-CXAGYDPISA-N
MW386.31 g/mol
LogP1.65
Rot. Bonds2

About (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-oxo-3,4-dihydro-2H-pyrano[2,3-f]chromene-10-carboxylic acid

(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-oxo-3,4-dihydro-2H-pyrano[2,3-f]chromene-10-carboxylic acid (PubChem CID 132575229) has the molecular formula C19H14O9 and a molecular weight of 386.31 g/mol. Its IUPAC name is (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-oxo-3,4-dihydro-2H-pyrano[2,3-f]chromene-10-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-oxo-3,4-dihydro-2H-pyrano[2,3-f]chromene-10-carboxylic acid
PubChem CID132575229
Molecular FormulaC19H14O9
Molecular Weight386.31 g/mol
Exact Mass386.06
IUPAC Name(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-oxo-3,4-dihydro-2H-pyrano[2,3-f]chromene-10-carboxylic acid
SMILESO=C(O)c1cc(=O)oc2cc(O)c3c(c12)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C3
InChIInChI=1S/C19H14O9/c20-10-2-1-7(3-12(10)22)17-13(23)4-8-11(21)6-14-16(18(8)28-17)9(19(25)26)5-15(24)27-14/h1-3,5-6,13,17,20-23H,4H2,(H,25,26)/t13-,17-/m1/s1
InChIKeyJYTVYZPUNTVSAN-CXAGYDPISA-N
XLogP1.65
TPSA157.66 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.31
LogP ≤ 51.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-oxo-3,4-dihydro-2H-pyrano[2,3-f]chromene-10-carboxylic acid?
The IUPAC name of (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-oxo-3,4-dihydro-2H-pyrano[2,3-f]chromene-10-carboxylic acid (CID 132575229) is (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-oxo-3,4-dihydro-2H-pyrano[2,3-f]chromene-10-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-oxo-3,4-dihydro-2H-pyrano[2,3-f]chromene-10-carboxylic acid?
The canonical SMILES for (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-oxo-3,4-dihydro-2H-pyrano[2,3-f]chromene-10-carboxylic acid is O=C(O)c1cc(=O)oc2cc(O)c3c(c12)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C3.
What is the InChIKey of (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-oxo-3,4-dihydro-2H-pyrano[2,3-f]chromene-10-carboxylic acid?
The InChIKey is JYTVYZPUNTVSAN-CXAGYDPISA-N. The full InChI is InChI=1S/C19H14O9/c20-10-2-1-7(3-12(10)22)17-13(23)4-8-11(21)6-14-16(18(8)28-17)9(19(25)26)5-15(24)27-14/h1-3,5-6,13,17,20-23H,4H2,(H,25,26)/t13-,17-/m1/s1.
What are the key properties of (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-oxo-3,4-dihydro-2H-pyrano[2,3-f]chromene-10-carboxylic acid?
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-oxo-3,4-dihydro-2H-pyrano[2,3-f]chromene-10-carboxylic acid has a molecular weight of 386.31 g/mol, XLogP of 1.65, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-oxo-3,4-dihydro-2H-pyrano[2,3-f]chromene-10-carboxylic acid is sourced from PubChem (CID 132575229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).