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

C28H32O16 — CID 163067754

IUPAC5,7-dihydroxy-2-[3-methoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESCOc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)42-13-4-3-10(5-14(13)39-2)25-26(20(34)17-12(31)6-11(30)7-15(17)41-25)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16-,18-,19-,21+,22+,23-,24-,27-,28-/m0/s1
InChIKeyGVBDKXQDCPGLFU-GQDYDGNHSA-N
MW624.55 g/mol
LogP-1.74
Rot. Bonds7

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

5,7-dihydroxy-2-[3-methoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 163067754) has the molecular formula C28H32O16 and a molecular weight of 624.55 g/mol. Its IUPAC name is 5,7-dihydroxy-2-[3-methoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-[3-methoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID163067754
Molecular FormulaC28H32O16
Molecular Weight624.55 g/mol
Exact Mass624.17
IUPAC Name5,7-dihydroxy-2-[3-methoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESCOc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)42-13-4-3-10(5-14(13)39-2)25-26(20(34)17-12(31)6-11(30)7-15(17)41-25)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16-,18-,19-,21+,22+,23-,24-,27-,28-/m0/s1
InChIKeyGVBDKXQDCPGLFU-GQDYDGNHSA-N
XLogP-1.74
TPSA258.43 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.55
LogP ≤ 5-1.74
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

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

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Related Compounds

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51402809
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 13245586
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 42433478
3-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 14238622
3-[(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-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 5318646
3,5,7-trihydroxy-2-[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 72551449
2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(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]oxychromen-4-one
CID 102108508
3-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 95369536
3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 162907635
2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163105437
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
CID 74977626
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 99668048

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-[3-methoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-[3-methoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 163067754) is 5,7-dihydroxy-2-[3-methoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-[3-methoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-[3-methoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 5,7-dihydroxy-2-[3-methoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The InChIKey is GVBDKXQDCPGLFU-GQDYDGNHSA-N. The full InChI is InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)42-13-4-3-10(5-14(13)39-2)25-26(20(34)17-12(31)6-11(30)7-15(17)41-25)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16-,18-,19-,21+,22+,23-,24-,27-,28-/m0/s1.
What are the key properties of 5,7-dihydroxy-2-[3-methoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
5,7-dihydroxy-2-[3-methoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 624.55 g/mol, XLogP of -1.74, 7 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-[3-methoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 163067754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).