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

C27H30O14 — CID 162911673

IUPAC5-hydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
SMILESC[C@H]1O[C@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H30O14/c1-9-19(31)22(34)25(37)27(38-9)41-15-7-14-17(12(30)6-13(39-14)10-2-4-11(29)5-3-10)21(33)18(15)26-24(36)23(35)20(32)16(8-28)40-26/h2-7,9,16,19-20,22-29,31-37H,8H2,1H3/t9-,16-,19+,20+,22-,23-,24-,25+,26-,27-/m1/s1
InChIKeyHFRLBDIWPZBNMK-LMDPDITLSA-N
MW578.52 g/mol
LogP-1.41
Rot. Bonds5

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

5-hydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (PubChem CID 162911673) has the molecular formula C27H30O14 and a molecular weight of 578.52 g/mol. Its IUPAC name is 5-hydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name5-hydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
PubChem CID162911673
Molecular FormulaC27H30O14
Molecular Weight578.52 g/mol
Exact Mass578.16
IUPAC Name5-hydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
SMILESC[C@H]1O[C@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H30O14/c1-9-19(31)22(34)25(37)27(38-9)41-15-7-14-17(12(30)6-13(39-14)10-2-4-11(29)5-3-10)21(33)18(15)26-24(36)23(35)20(32)16(8-28)40-26/h2-7,9,16,19-20,22-29,31-37H,8H2,1H3/t9-,16-,19+,20+,22-,23-,24-,25+,26-,27-/m1/s1
InChIKeyHFRLBDIWPZBNMK-LMDPDITLSA-N
XLogP-1.41
TPSA239.97 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.52
LogP ≤ 5-1.41
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

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

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Related Compounds

5-hydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;dihydrate
CID 71586942
2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162834053
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 172885210
5-hydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 163059734
5-hydroxy-2-[3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]-7-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 74977806
5-hydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 163080975
5,7-dihydroxy-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one
CID 163003711
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 11968946
5-hydroxy-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 5317357
5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 102402475
5-hydroxy-2-(4-hydroxyphenyl)-6,7-bis[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
CID 100903569
6-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162838484

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
The IUPAC name of 5-hydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (CID 162911673) is 5-hydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 5-hydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
The canonical SMILES for 5-hydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one is C[C@H]1O[C@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 5-hydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
The InChIKey is HFRLBDIWPZBNMK-LMDPDITLSA-N. The full InChI is InChI=1S/C27H30O14/c1-9-19(31)22(34)25(37)27(38-9)41-15-7-14-17(12(30)6-13(39-14)10-2-4-11(29)5-3-10)21(33)18(15)26-24(36)23(35)20(32)16(8-28)40-26/h2-7,9,16,19-20,22-29,31-37H,8H2,1H3/t9-,16-,19+,20+,22-,23-,24-,25+,26-,27-/m1/s1.
What are the key properties of 5-hydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
5-hydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one has a molecular weight of 578.52 g/mol, XLogP of -1.41, 5 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 162911673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).