2-O-[[(3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl (1R,2R,3S,4S)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate

C40H36O16 — CID 166444237

IUPAC2-O-[[(3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl (1R,2R,3S,4S)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C(=O)OCC2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](c2ccc(O)cc2)[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C40H36O16/c1-52-38(50)30-27(17-2-8-20(41)9-3-17)28(18-4-10-21(42)11-5-18)31(30)39(51)53-16-26-32(46)34(48)35(49)40(55-26)56-37-33(47)29-24(45)14-23(44)15-25(29)54-36(37)19-6-12-22(43)13-7-19/h2-15,26-28,30-32,34-35,40-46,48-49H,16H2,1H3/t26?,27-,28-,30+,31+,32-,34-,35+,40-/m0/s1
InChIKeyQNDBKMLGQQCJDR-BNORLKHKSA-N
MW772.71 g/mol
LogP2.70
Rot. Bonds9

About 2-O-[[(3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl (1R,2R,3S,4S)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate

2-O-[[(3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl (1R,2R,3S,4S)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate (PubChem CID 166444237) has the molecular formula C40H36O16 and a molecular weight of 772.71 g/mol. Its IUPAC name is 2-O-[[(3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl (1R,2R,3S,4S)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[[(3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl (1R,2R,3S,4S)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate
PubChem CID166444237
Molecular FormulaC40H36O16
Molecular Weight772.71 g/mol
Exact Mass772.20
IUPAC Name2-O-[[(3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl (1R,2R,3S,4S)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C(=O)OCC2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](c2ccc(O)cc2)[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C40H36O16/c1-52-38(50)30-27(17-2-8-20(41)9-3-17)28(18-4-10-21(42)11-5-18)31(30)39(51)53-16-26-32(46)34(48)35(49)40(55-26)56-37-33(47)29-24(45)14-23(44)15-25(29)54-36(37)19-6-12-22(43)13-7-19/h2-15,26-28,30-32,34-35,40-46,48-49H,16H2,1H3/t26?,27-,28-,30+,31+,32-,34-,35+,40-/m0/s1
InChIKeyQNDBKMLGQQCJDR-BNORLKHKSA-N
XLogP2.70
TPSA263.11 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.71
LogP ≤ 52.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze 2-O-[[(3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl (1R,2R,3S,4S)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate with MolForge

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Related Compounds

bis[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] (1S,2R,3S,4R)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate
CID 132566452
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methyl hydrogen carbonate
CID 132547650
[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 5491813
[(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 11261607
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 72551446
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51521834
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162951772
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 138107481
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 93472769
[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 25230434
3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 86326415
[(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 162952042

Frequently Asked Questions

What is the IUPAC name of 2-O-[[(3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl (1R,2R,3S,4S)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate?
The IUPAC name of 2-O-[[(3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl (1R,2R,3S,4S)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate (CID 166444237) is 2-O-[[(3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl (1R,2R,3S,4S)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[[(3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl (1R,2R,3S,4S)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate?
The canonical SMILES for 2-O-[[(3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl (1R,2R,3S,4S)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate is COC(=O)[C@H]1[C@H](C(=O)OCC2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](c2ccc(O)cc2)[C@@H]1c1ccc(O)cc1.
What is the InChIKey of 2-O-[[(3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl (1R,2R,3S,4S)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate?
The InChIKey is QNDBKMLGQQCJDR-BNORLKHKSA-N. The full InChI is InChI=1S/C40H36O16/c1-52-38(50)30-27(17-2-8-20(41)9-3-17)28(18-4-10-21(42)11-5-18)31(30)39(51)53-16-26-32(46)34(48)35(49)40(55-26)56-37-33(47)29-24(45)14-23(44)15-25(29)54-36(37)19-6-12-22(43)13-7-19/h2-15,26-28,30-32,34-35,40-46,48-49H,16H2,1H3/t26?,27-,28-,30+,31+,32-,34-,35+,40-/m0/s1.
What are the key properties of 2-O-[[(3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl (1R,2R,3S,4S)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate?
2-O-[[(3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl (1R,2R,3S,4S)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate has a molecular weight of 772.71 g/mol, XLogP of 2.70, 9 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[[(3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl (1R,2R,3S,4S)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate is sourced from PubChem (CID 166444237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).