2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one

C20H18O10 — CID 10295490

IUPAC2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
SMILESO=c1c(OC2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
InChIInChI=1S/C20H18O10/c21-9-2-3-10-14(6-9)29-18(8-1-4-11(22)12(23)5-8)19(15(10)25)30-20-17(27)16(26)13(24)7-28-20/h1-6,13,16-17,20-24,26-27H,7H2/t13-,16+,17-,20?/m1/s1
InChIKeyHGXTVHYUXZIOSU-WLRWZLGDSA-N
MW418.35 g/mol
LogP0.39
Rot. Bonds3

About 2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one

2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one (PubChem CID 10295490) has the molecular formula C20H18O10 and a molecular weight of 418.35 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
PubChem CID10295490
Molecular FormulaC20H18O10
Molecular Weight418.35 g/mol
Exact Mass418.09
IUPAC Name2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
SMILESO=c1c(OC2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
InChIInChI=1S/C20H18O10/c21-9-2-3-10-14(6-9)29-18(8-1-4-11(22)12(23)5-8)19(15(10)25)30-20-17(27)16(26)13(24)7-28-20/h1-6,13,16-17,20-24,26-27H,7H2/t13-,16+,17-,20?/m1/s1
InChIKeyHGXTVHYUXZIOSU-WLRWZLGDSA-N
XLogP0.39
TPSA170.05 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.35
LogP ≤ 50.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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

2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 74977969
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,6-trihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxychromen-4-one
CID 162857192
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one;methane
CID 162006660
2-(3,4-dihydroxyphenyl)-5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one
CID 74978198
2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxychromen-4-one
CID 101423610
3-[(2R,3S,4R,5R)-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 162864220
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
CID 162969133
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
CID 162907238
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 44584495
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)-5-hydroxy-4-oxo-7-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-3-yl] hydrogen sulfate
CID 163106605
2-(3,4-dihydroxyphenyl)-3-[(2R,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxychromen-4-one
CID 163094425

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one (CID 10295490) is 2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one is O=c1c(OC2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one?
The InChIKey is HGXTVHYUXZIOSU-WLRWZLGDSA-N. The full InChI is InChI=1S/C20H18O10/c21-9-2-3-10-14(6-9)29-18(8-1-4-11(22)12(23)5-8)19(15(10)25)30-20-17(27)16(26)13(24)7-28-20/h1-6,13,16-17,20-24,26-27H,7H2/t13-,16+,17-,20?/m1/s1.
What are the key properties of 2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one?
2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one has a molecular weight of 418.35 g/mol, XLogP of 0.39, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 10295490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).