5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

C27H30O16 — CID 163013255

IUPAC5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILESCOc1cc(-c2coc3c(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc(O)c3c2=O)ccc1O
InChIInChI=1S/C27H30O16/c1-38-15-4-9(2-3-11(15)28)10-6-39-25-17(18(10)32)12(29)5-13(30)24(25)43-27-23(37)21(35)20(34)16(42-27)8-41-26-22(36)19(33)14(31)7-40-26/h2-6,14,16,19-23,26-31,33-37H,7-8H2,1H3/t14-,16-,19+,20-,21+,22-,23-,26+,27+/m1/s1
InChIKeyUSEPPHWONRQVOQ-USWVRGMXSA-N
MW610.52 g/mol
LogP-1.77
Rot. Bonds7

About 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (PubChem CID 163013255) has the molecular formula C27H30O16 and a molecular weight of 610.52 g/mol. Its IUPAC name is 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
PubChem CID163013255
Molecular FormulaC27H30O16
Molecular Weight610.52 g/mol
Exact Mass610.15
IUPAC Name5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILESCOc1cc(-c2coc3c(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc(O)c3c2=O)ccc1O
InChIInChI=1S/C27H30O16/c1-38-15-4-9(2-3-11(15)28)10-6-39-25-17(18(10)32)12(29)5-13(30)24(25)43-27-23(37)21(35)20(34)16(42-27)8-41-26-22(36)19(33)14(31)7-40-26/h2-6,14,16,19-23,26-31,33-37H,7-8H2,1H3/t14-,16-,19+,20-,21+,22-,23-,26+,27+/m1/s1
InChIKeyUSEPPHWONRQVOQ-USWVRGMXSA-N
XLogP-1.77
TPSA258.43 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.52
LogP ≤ 5-1.77
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Analyze 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one with MolForge

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Related Compounds

5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162860048
5-hydroxy-6-methoxy-3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 154828490
5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162905363
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
[(2S,3S,4S,5R)-2-[[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] acetate
CID 163104719
5-hydroxy-8-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one
CID 154496777
3-[6-[[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 74978251
2-(3,4-dihydroxyphenyl)-7-hydroxy-3,6-dimethoxy-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CID 74978508
(2S,3R,4S,5S,6R)-2-(4-hydroxy-2,6-dimethoxyphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 56957742
5,7-dihydroxy-6-methoxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]chromen-4-one
CID 11972472
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 44584495
2-(3,4-dihydroxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CID 74977769

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?
The IUPAC name of 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (CID 163013255) is 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?
The canonical SMILES for 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one is COc1cc(-c2coc3c(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc(O)c3c2=O)ccc1O.
What is the InChIKey of 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?
The InChIKey is USEPPHWONRQVOQ-USWVRGMXSA-N. The full InChI is InChI=1S/C27H30O16/c1-38-15-4-9(2-3-11(15)28)10-6-39-25-17(18(10)32)12(29)5-13(30)24(25)43-27-23(37)21(35)20(34)16(42-27)8-41-26-22(36)19(33)14(31)7-40-26/h2-6,14,16,19-23,26-31,33-37H,7-8H2,1H3/t14-,16-,19+,20-,21+,22-,23-,26+,27+/m1/s1.
What are the key properties of 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?
5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one has a molecular weight of 610.52 g/mol, XLogP of -1.77, 7 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 163013255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).