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

C28H32O15 — CID 162898506

IUPAC5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
SMILESCOc1ccc(-c2oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C28H32O15/c1-10-18(31)21(34)23(36)27(39-10)40-13-7-14(30)17-15(8-13)41-25(11-3-5-12(38-2)6-4-11)26(20(17)33)43-28-24(37)22(35)19(32)16(9-29)42-28/h3-8,10,16,18-19,21-24,27-32,34-37H,9H2,1-2H3/t10-,16+,18-,19-,21-,22-,23-,24+,27-,28-/m0/s1
InChIKeyOFKKUHQXUNAUKP-AAPCTYDCSA-N
MW608.55 g/mol
LogP-1.44
Rot. Bonds7

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

5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (PubChem CID 162898506) has the molecular formula C28H32O15 and a molecular weight of 608.55 g/mol. Its IUPAC name is 5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
PubChem CID162898506
Molecular FormulaC28H32O15
Molecular Weight608.55 g/mol
Exact Mass608.17
IUPAC Name5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
SMILESCOc1ccc(-c2oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C28H32O15/c1-10-18(31)21(34)23(36)27(39-10)40-13-7-14(30)17-15(8-13)41-25(11-3-5-12(38-2)6-4-11)26(20(17)33)43-28-24(37)22(35)19(32)16(9-29)42-28/h3-8,10,16,18-19,21-24,27-32,34-37H,9H2,1-2H3/t10-,16+,18-,19-,21-,22-,23-,24+,27-,28-/m0/s1
InChIKeyOFKKUHQXUNAUKP-AAPCTYDCSA-N
XLogP-1.44
TPSA238.20 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.55
LogP ≤ 5-1.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze 5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one with MolForge

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Related Compounds

5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
CID 77262603
5-hydroxy-2-(4-hydroxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162913289
5-hydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162913286
5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 74978374
5-hydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 5492406
5-hydroxy-3-methoxy-2-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 14334856
[(2S,3R,4R,5S,6S)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl] acetate
CID 177476939
2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 163062784
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 163015512
5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
CID 162916810
3-[(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]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 102004842
3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 124905248

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
The IUPAC name of 5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (CID 162898506) is 5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
The canonical SMILES for 5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one is COc1ccc(-c2oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of 5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
The InChIKey is OFKKUHQXUNAUKP-AAPCTYDCSA-N. The full InChI is InChI=1S/C28H32O15/c1-10-18(31)21(34)23(36)27(39-10)40-13-7-14(30)17-15(8-13)41-25(11-3-5-12(38-2)6-4-11)26(20(17)33)43-28-24(37)22(35)19(32)16(9-29)42-28/h3-8,10,16,18-19,21-24,27-32,34-37H,9H2,1-2H3/t10-,16+,18-,19-,21-,22-,23-,24+,27-,28-/m0/s1.
What are the key properties of 5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one has a molecular weight of 608.55 g/mol, XLogP of -1.44, 7 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 162898506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).