2-[3,4-dihydroxy-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one

C20H18O11 — CID 162981007

IUPAC2-[3,4-dihydroxy-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
SMILESO=c1cc(-c2cc(O)c(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)c2)oc2cc(O)cc(O)c12
InChIInChI=1S/C20H18O11/c21-8-3-9(22)16-10(23)5-13(30-14(16)4-8)7-1-11(24)17(26)15(2-7)31-20-19(28)18(27)12(25)6-29-20/h1-5,12,18-22,24-28H,6H2/t12-,18+,19+,20+/m1/s1
InChIKeyMOJNAYLABXOGSJ-FBUPISGDSA-N
MW434.35 g/mol
LogP0.10
Rot. Bonds3

About 2-[3,4-dihydroxy-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one

2-[3,4-dihydroxy-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one (PubChem CID 162981007) has the molecular formula C20H18O11 and a molecular weight of 434.35 g/mol. Its IUPAC name is 2-[3,4-dihydroxy-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one.

Molecular Properties

Compound Name2-[3,4-dihydroxy-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
PubChem CID162981007
Molecular FormulaC20H18O11
Molecular Weight434.35 g/mol
Exact Mass434.08
IUPAC Name2-[3,4-dihydroxy-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
SMILESO=c1cc(-c2cc(O)c(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)c2)oc2cc(O)cc(O)c12
InChIInChI=1S/C20H18O11/c21-8-3-9(22)16-10(23)5-13(30-14(16)4-8)7-1-11(24)17(26)15(2-7)31-20-19(28)18(27)12(25)6-29-20/h1-5,12,18-22,24-28H,6H2/t12-,18+,19+,20+/m1/s1
InChIKeyMOJNAYLABXOGSJ-FBUPISGDSA-N
XLogP0.10
TPSA190.28 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500434.35
LogP ≤ 50.10
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

5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one
CID 162973817
5-hydroxy-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 122211341
2-[4,5-dihydroxy-2-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
CID 162903938
7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one
CID 155067018
2-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one
CID 74978437
(2S,3S,4S,5R,6S)-6-[2-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 102402321
5,6,7-trihydroxy-2-[4-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one
CID 162900879
5,7-dihydroxy-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 162915546
2-(3,4-dihydroxyphenyl)-7-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxychromen-4-one
CID 59991321
5,7-dihydroxy-2-[4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 13377095
(2R,3R,4R,5R,6S)-6-[2-[(2S,3R,4S,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162850053
2-[4,5-dihydroxy-2-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163037363

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dihydroxy-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one?
The IUPAC name of 2-[3,4-dihydroxy-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one (CID 162981007) is 2-[3,4-dihydroxy-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one.
What is the SMILES notation for 2-[3,4-dihydroxy-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one?
The canonical SMILES for 2-[3,4-dihydroxy-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one is O=c1cc(-c2cc(O)c(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)c2)oc2cc(O)cc(O)c12.
What is the InChIKey of 2-[3,4-dihydroxy-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one?
The InChIKey is MOJNAYLABXOGSJ-FBUPISGDSA-N. The full InChI is InChI=1S/C20H18O11/c21-8-3-9(22)16-10(23)5-13(30-14(16)4-8)7-1-11(24)17(26)15(2-7)31-20-19(28)18(27)12(25)6-29-20/h1-5,12,18-22,24-28H,6H2/t12-,18+,19+,20+/m1/s1.
What are the key properties of 2-[3,4-dihydroxy-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one?
2-[3,4-dihydroxy-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one has a molecular weight of 434.35 g/mol, XLogP of 0.10, 3 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dihydroxy-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one is sourced from PubChem (CID 162981007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).