2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3-dihydrochromen-4-one

C20H20O11 — CID 162931679

IUPAC2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3-dihydrochromen-4-one
SMILESO=C1c2c(O)cc(O)cc2OC(c2cccc(O)c2O)C1OC1OCC(O)C(O)C1O
InChIInChI=1S/C20H20O11/c21-7-4-10(23)13-12(5-7)30-18(8-2-1-3-9(22)14(8)25)19(16(13)27)31-20-17(28)15(26)11(24)6-29-20/h1-5,11,15,17-26,28H,6H2
InChIKeyURQAKMMYHQWCKC-UHFFFAOYSA-N
MW436.37 g/mol
LogP-0.35
Rot. Bonds3

About 2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3-dihydrochromen-4-one

2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3-dihydrochromen-4-one (PubChem CID 162931679) has the molecular formula C20H20O11 and a molecular weight of 436.37 g/mol. Its IUPAC name is 2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3-dihydrochromen-4-one
PubChem CID162931679
Molecular FormulaC20H20O11
Molecular Weight436.37 g/mol
Exact Mass436.10
IUPAC Name2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3-dihydrochromen-4-one
SMILESO=C1c2c(O)cc(O)cc2OC(c2cccc(O)c2O)C1OC1OCC(O)C(O)C1O
InChIInChI=1S/C20H20O11/c21-7-4-10(23)13-12(5-7)30-18(8-2-1-3-9(22)14(8)25)19(16(13)27)31-20-17(28)15(26)11(24)6-29-20/h1-5,11,15,17-26,28H,6H2
InChIKeyURQAKMMYHQWCKC-UHFFFAOYSA-N
XLogP-0.35
TPSA186.37 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500436.37
LogP ≤ 5-0.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 72551441
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162887296
(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162887300
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162887299
(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 6453452
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 74315850
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 59089825
(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 71307293
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 24870909
(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162894815
3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 24871199
(2S,3S,4S,5R,6R)-6-[[(2R,3R)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162985014

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3-dihydrochromen-4-one?
The IUPAC name of 2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3-dihydrochromen-4-one (CID 162931679) is 2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3-dihydrochromen-4-one is O=C1c2c(O)cc(O)cc2OC(c2cccc(O)c2O)C1OC1OCC(O)C(O)C1O.
What is the InChIKey of 2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3-dihydrochromen-4-one?
The InChIKey is URQAKMMYHQWCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O11/c21-7-4-10(23)13-12(5-7)30-18(8-2-1-3-9(22)14(8)25)19(16(13)27)31-20-17(28)15(26)11(24)6-29-20/h1-5,11,15,17-26,28H,6H2.
What are the key properties of 2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3-dihydrochromen-4-one?
2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3-dihydrochromen-4-one has a molecular weight of 436.37 g/mol, XLogP of -0.35, 3 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162931679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).