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

C27H30O15 — CID 162948316

IUPAC5-hydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxychromen-4-one
SMILESC[C@H]1O[C@@H](O)[C@H](Oc2cc(O)c3c(=O)c(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H30O15/c1-9-17(31)21(35)25(26(37)38-9)39-12-6-13(30)16-14(7-12)40-23(10-2-4-11(29)5-3-10)24(19(16)33)42-27-22(36)20(34)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-22,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20-,21+,22+,25-,26-,27-/m1/s1
InChIKeyCZQIIQOHWPMHTC-WSEGJXNRSA-N
MW594.52 g/mol
LogP-1.74
Rot. Bonds6

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

5-hydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxychromen-4-one (PubChem CID 162948316) has the molecular formula C27H30O15 and a molecular weight of 594.52 g/mol. Its IUPAC name is 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxychromen-4-one.

Molecular Properties

Compound Name5-hydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxychromen-4-one
PubChem CID162948316
Molecular FormulaC27H30O15
Molecular Weight594.52 g/mol
Exact Mass594.16
IUPAC Name5-hydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxychromen-4-one
SMILESC[C@H]1O[C@@H](O)[C@H](Oc2cc(O)c3c(=O)c(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H30O15/c1-9-17(31)21(35)25(26(37)38-9)39-12-6-13(30)16-14(7-12)40-23(10-2-4-11(29)5-3-10)24(19(16)33)42-27-22(36)20(34)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-22,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20-,21+,22+,25-,26-,27-/m1/s1
InChIKeyCZQIIQOHWPMHTC-WSEGJXNRSA-N
XLogP-1.74
TPSA249.20 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500594.52
LogP ≤ 5-1.74
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

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

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Related Compounds

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
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
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
7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 163041268
3-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162948773
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-7-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 171337244
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
7-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162861049
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
3-[(2R,3S,4S,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-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162968480
3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[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 12960459

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxychromen-4-one?
The IUPAC name of 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxychromen-4-one (CID 162948316) is 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxychromen-4-one.
What is the SMILES notation for 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxychromen-4-one?
The canonical SMILES for 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxychromen-4-one is C[C@H]1O[C@@H](O)[C@H](Oc2cc(O)c3c(=O)c(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@@H]1O.
What is the InChIKey of 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxychromen-4-one?
The InChIKey is CZQIIQOHWPMHTC-WSEGJXNRSA-N. The full InChI is InChI=1S/C27H30O15/c1-9-17(31)21(35)25(26(37)38-9)39-12-6-13(30)16-14(7-12)40-23(10-2-4-11(29)5-3-10)24(19(16)33)42-27-22(36)20(34)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-22,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20-,21+,22+,25-,26-,27-/m1/s1.
What are the key properties of 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxychromen-4-one?
5-hydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxychromen-4-one has a molecular weight of 594.52 g/mol, XLogP of -1.74, 6 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxychromen-4-one is sourced from PubChem (CID 162948316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).