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

C25H26O15 — CID 59991321

IUPAC2-(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
SMILESO=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3OC[C@@H](O)C(O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12
InChIInChI=1S/C25H26O15/c26-9-2-1-8(3-10(9)27)14-4-11(28)17-15(38-14)5-16(20(33)21(17)34)39-25-23(19(32)13(30)7-37-25)40-24-22(35)18(31)12(29)6-36-24/h1-5,12-13,18-19,22-27,29-35H,6-7H2/t12-,13-,18+,19?,22-,23-,24+,25+/m1/s1
InChIKeyDBKLYDRODYBAGT-HNTZEXQXSA-N
MW566.47 g/mol
LogP-1.44
Rot. Bonds5

About 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

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 (PubChem CID 59991321) has the molecular formula C25H26O15 and a molecular weight of 566.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID59991321
Molecular FormulaC25H26O15
Molecular Weight566.47 g/mol
Exact Mass566.13
IUPAC Name2-(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
SMILESO=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3OC[C@@H](O)C(O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12
InChIInChI=1S/C25H26O15/c26-9-2-1-8(3-10(9)27)14-4-11(28)17-15(38-14)5-16(20(33)21(17)34)39-25-23(19(32)13(30)7-37-25)40-24-22(35)18(31)12(29)6-36-24/h1-5,12-13,18-19,22-27,29-35H,6-7H2/t12-,13-,18+,19?,22-,23-,24+,25+/m1/s1
InChIKeyDBKLYDRODYBAGT-HNTZEXQXSA-N
XLogP-1.44
TPSA249.20 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500566.47
LogP ≤ 5-1.44
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

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

7-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one
CID 143010035
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 101113791
7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxychromen-4-one
CID 162975042
7-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxychromen-4-one
CID 162975041
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-2-[4-hydroxy-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one
CID 162973817
[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 162890564
2-[3,4-dihydroxy-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
CID 162981007
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CID 74977846
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 102148673
6-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 102076717
6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 162920209

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3OC[C@@H](O)C(O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12.
What is the InChIKey of 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?
The InChIKey is DBKLYDRODYBAGT-HNTZEXQXSA-N. The full InChI is InChI=1S/C25H26O15/c26-9-2-1-8(3-10(9)27)14-4-11(28)17-15(38-14)5-16(20(33)21(17)34)39-25-23(19(32)13(30)7-37-25)40-24-22(35)18(31)12(29)6-36-24/h1-5,12-13,18-19,22-27,29-35H,6-7H2/t12-,13-,18+,19?,22-,23-,24+,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 566.47 g/mol, XLogP of -1.44, 5 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59991321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).