7-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one

C30H36O18 — CID 102338244

IUPAC7-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one
SMILESCOc1cc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)c(OC)c(O)c3c2=O)cc(O)c1OC
InChIInChI=1S/C30H36O18/c1-41-14-5-10(4-12(33)26(14)42-2)11-9-44-13-6-15(27(43-3)22(37)18(13)19(11)34)45-30-25(40)28(21(36)17(8-32)47-30)48-29-24(39)23(38)20(35)16(7-31)46-29/h4-6,9,16-17,20-21,23-25,28-33,35-40H,7-8H2,1-3H3/t16-,17-,20-,21-,23+,24-,25-,28+,29+,30-/m1/s1
InChIKeyFXRHUPKQEMTBTJ-YAYQDLMVSA-N
MW684.60 g/mol
LogP-2.10
Rot. Bonds10

About 7-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one

7-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one (PubChem CID 102338244) has the molecular formula C30H36O18 and a molecular weight of 684.60 g/mol. Its IUPAC name is 7-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one.

Molecular Properties

Compound Name7-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one
PubChem CID102338244
Molecular FormulaC30H36O18
Molecular Weight684.60 g/mol
Exact Mass684.19
IUPAC Name7-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one
SMILESCOc1cc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)c(OC)c(O)c3c2=O)cc(O)c1OC
InChIInChI=1S/C30H36O18/c1-41-14-5-10(4-12(33)26(14)42-2)11-9-44-13-6-15(27(43-3)22(37)18(13)19(11)34)45-30-25(40)28(21(36)17(8-32)47-30)48-29-24(39)23(38)20(35)16(7-31)46-29/h4-6,9,16-17,20-21,23-25,28-33,35-40H,7-8H2,1-3H3/t16-,17-,20-,21-,23+,24-,25-,28+,29+,30-/m1/s1
InChIKeyFXRHUPKQEMTBTJ-YAYQDLMVSA-N
XLogP-2.10
TPSA276.89 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.60
LogP ≤ 5-2.10
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Analyze 7-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one with MolForge

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Related Compounds

5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 102442732
5-hydroxy-6,7-dimethoxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 163004931
5-hydroxy-6,7-dimethoxy-3-[4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 163004933
5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163053098
3-[3,4-dimethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one
CID 10413856
3-[3,4-dimethoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one
CID 162902064
7-[4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-methoxyphenyl]-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one
CID 102338246
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
5-hydroxy-3,6,7-trimethoxy-2-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 90657483
7-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-(3,4-dimethoxyphenyl)chromen-4-one
CID 163105694
5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one
CID 5464170
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

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one?
The IUPAC name of 7-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one (CID 102338244) is 7-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one.
What is the SMILES notation for 7-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one?
The canonical SMILES for 7-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one is COc1cc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)c(OC)c(O)c3c2=O)cc(O)c1OC.
What is the InChIKey of 7-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one?
The InChIKey is FXRHUPKQEMTBTJ-YAYQDLMVSA-N. The full InChI is InChI=1S/C30H36O18/c1-41-14-5-10(4-12(33)26(14)42-2)11-9-44-13-6-15(27(43-3)22(37)18(13)19(11)34)45-30-25(40)28(21(36)17(8-32)47-30)48-29-24(39)23(38)20(35)16(7-31)46-29/h4-6,9,16-17,20-21,23-25,28-33,35-40H,7-8H2,1-3H3/t16-,17-,20-,21-,23+,24-,25-,28+,29+,30-/m1/s1.
What are the key properties of 7-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one?
7-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one has a molecular weight of 684.60 g/mol, XLogP of -2.10, 10 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one is sourced from PubChem (CID 102338244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).