8-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

C27H30O15 — CID 95224199

IUPAC8-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILESO=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)cc(O)c12
InChIInChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/t15-,16-,19+,20+,21+,22+,23+,25-,26+,27+/m0/s1
InChIKeyFYTOTHFWELWOCG-XJSFORROSA-N
MW594.52 g/mol
LogP-2.08
Rot. Bonds6

About 8-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

8-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (PubChem CID 95224199) has the molecular formula C27H30O15 and a molecular weight of 594.52 g/mol. Its IUPAC name is 8-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one.

Molecular Properties

Compound Name8-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
PubChem CID95224199
Molecular FormulaC27H30O15
Molecular Weight594.52 g/mol
Exact Mass594.16
IUPAC Name8-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILESO=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)cc(O)c12
InChIInChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/t15-,16-,19+,20+,21+,22+,23+,25-,26+,27+/m0/s1
InChIKeyFYTOTHFWELWOCG-XJSFORROSA-N
XLogP-2.08
TPSA260.20 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500594.52
LogP ≤ 5-2.08
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Analyze 8-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one with MolForge

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Related Compounds

8-[(2S,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]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 5280641
8-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 98072941
8-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 156620300
[(2S,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
CID 162895134
6-[(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]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 162942272
6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 154831638
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 162921450
[4-acetyloxy-6-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
CID 74977476
6-[(2S,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]-7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-olate
CID 25202838
(3S)-5-[[(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 71665645
8-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 74977691
8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 162956189

Frequently Asked Questions

What is the IUPAC name of 8-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
The IUPAC name of 8-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (CID 95224199) is 8-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one.
What is the SMILES notation for 8-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
The canonical SMILES for 8-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one is O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)cc(O)c12.
What is the InChIKey of 8-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
The InChIKey is FYTOTHFWELWOCG-XJSFORROSA-N. The full InChI is InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/t15-,16-,19+,20+,21+,22+,23+,25-,26+,27+/m0/s1.
What are the key properties of 8-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
8-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one has a molecular weight of 594.52 g/mol, XLogP of -2.08, 6 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one is sourced from PubChem (CID 95224199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).