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

C27H30O15 — CID 163028128

IUPAC5,7-dihydroxy-3-(4-hydroxyphenyl)-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
SMILESO=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(O)c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)c12
InChIInChI=1S/C27H30O15/c28-5-11-17(32)21(36)23(38)26(41-11)14-19(34)13-16(31)10(8-1-3-9(30)4-2-8)7-40-25(13)15(20(14)35)27-24(39)22(37)18(33)12(6-29)42-27/h1-4,7,11-12,17-18,21-24,26-30,32-39H,5-6H2/t11-,12-,17+,18+,21+,22+,23+,24-,26-,27-/m0/s1
InChIKeyISNRVVKKHPECQN-FUNZURIQSA-N
MW594.52 g/mol
LogP-2.39
Rot. Bonds5

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

5,7-dihydroxy-3-(4-hydroxyphenyl)-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (PubChem CID 163028128) has the molecular formula C27H30O15 and a molecular weight of 594.52 g/mol. Its IUPAC name is 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-3-(4-hydroxyphenyl)-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
PubChem CID163028128
Molecular FormulaC27H30O15
Molecular Weight594.52 g/mol
Exact Mass594.16
IUPAC Name5,7-dihydroxy-3-(4-hydroxyphenyl)-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
SMILESO=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(O)c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)c12
InChIInChI=1S/C27H30O15/c28-5-11-17(32)21(36)23(38)26(41-11)14-19(34)13-16(31)10(8-1-3-9(30)4-2-8)7-40-25(13)15(20(14)35)27-24(39)22(37)18(33)12(6-29)42-27/h1-4,7,11-12,17-18,21-24,26-30,32-39H,5-6H2/t11-,12-,17+,18+,21+,22+,23+,24-,26-,27-/m0/s1
InChIKeyISNRVVKKHPECQN-FUNZURIQSA-N
XLogP-2.39
TPSA271.20 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500594.52
LogP ≤ 5-2.39
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

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

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Related Compounds

5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 26495997
3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 14332014
8-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 162864114
5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
CID 162848184
5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 54291494
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 20841899
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 5322047
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxane-2-carboxylic acid
CID 51353298
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
CID 162907039
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 162965591
5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 175807726
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 162965592

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?
The IUPAC name of 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (CID 163028128) is 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one is O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(O)c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)c12.
What is the InChIKey of 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?
The InChIKey is ISNRVVKKHPECQN-FUNZURIQSA-N. The full InChI is InChI=1S/C27H30O15/c28-5-11-17(32)21(36)23(38)26(41-11)14-19(34)13-16(31)10(8-1-3-9(30)4-2-8)7-40-25(13)15(20(14)35)27-24(39)22(37)18(33)12(6-29)42-27/h1-4,7,11-12,17-18,21-24,26-30,32-39H,5-6H2/t11-,12-,17+,18+,21+,22+,23+,24-,26-,27-/m0/s1.
What are the key properties of 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?
5,7-dihydroxy-3-(4-hydroxyphenyl)-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one has a molecular weight of 594.52 g/mol, XLogP of -2.39, 5 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one is sourced from PubChem (CID 163028128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).