5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C42H40O20 — CID 141346577

IUPAC5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESO=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3OC(CO)[C@@H](O)C(O)C3O)cc(O)c12.O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3OC(CO)[C@@H](O)C(O)C3O)cc(O)c12
InChIInChI=1S/2C21H20O10/c2*22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h2*1-6,8,15,18-24,26-28H,7H2/t2*15?,18-,19?,20?,21-/m11/s1
InChIKeyQGGCKMVWKVQIQW-WDQULUAOSA-N
MW864.76 g/mol
LogP0.10
Rot. Bonds8

About 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 141346577) has the molecular formula C42H40O20 and a molecular weight of 864.76 g/mol. Its IUPAC name is 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID141346577
Molecular FormulaC42H40O20
Molecular Weight864.76 g/mol
Exact Mass864.21
IUPAC Name5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESO=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3OC(CO)[C@@H](O)C(O)C3O)cc(O)c12.O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3OC(CO)[C@@H](O)C(O)C3O)cc(O)c12
InChIInChI=1S/2C21H20O10/c2*22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h2*1-6,8,15,18-24,26-28H,7H2/t2*15?,18-,19?,20?,21-/m11/s1
InChIKeyQGGCKMVWKVQIQW-WDQULUAOSA-N
XLogP0.10
TPSA340.10 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.76
LogP ≤ 50.10
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

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Related Compounds

5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51521847
5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 7067374
5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 90064063
5,7-dihydroxy-3-[4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 7897150
5,7-dihydroxy-3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 40782074
3-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162969270
7-ethoxy-5-hydroxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 99975686
5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl]oxan-2-yl]oxychromen-4-one
CID 102194939
5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)chromen-4-one;5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one;5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 158849997
5-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163007241
3-oxo-3-[[(3S,5S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
CID 122663052
7-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one
CID 162874395

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The IUPAC name of 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 141346577) is 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The canonical SMILES for 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3OC(CO)[C@@H](O)C(O)C3O)cc(O)c12.O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3OC(CO)[C@@H](O)C(O)C3O)cc(O)c12.
What is the InChIKey of 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The InChIKey is QGGCKMVWKVQIQW-WDQULUAOSA-N. The full InChI is InChI=1S/2C21H20O10/c2*22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h2*1-6,8,15,18-24,26-28H,7H2/t2*15?,18-,19?,20?,21-/m11/s1.
What are the key properties of 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 864.76 g/mol, XLogP of 0.10, 8 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 141346577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).