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

C72H72O34 — CID 132566452

IUPACbis[[(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
SMILESC[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](COC(=O)[C@@H]3[C@H](C(=O)OC[C@H]4O[C@@H](O[C@H]5[C@H](Oc6c(-c7ccc(O)cc7)oc7cc(O)cc(O)c7c6=O)O[C@@H](C)[C@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H](c4ccc(O)cc4)[C@H]3c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C72H72O34/c1-25-49(81)57(89)65(71(97-25)103-63-53(85)45-37(79)19-35(77)21-39(45)99-61(63)29-7-15-33(75)16-8-29)105-69-59(91)55(87)51(83)41(101-69)23-95-67(93)47-43(27-3-11-31(73)12-4-27)44(28-5-13-32(74)14-6-28)48(47)68(94)96-24-42-52(84)56(88)60(92)70(102-42)106-66-58(90)50(82)26(2)98-72(66)104-64-54(86)46-38(80)20-36(78)22-40(46)100-62(64)30-9-17-34(76)18-10-30/h3-22,25-26,41-44,47-52,55-60,65-66,69-84,87-92H,23-24H2,1-2H3/t25-,26-,41+,42+,43-,44+,47+,48-,49-,50-,51+,52+,55-,56-,57+,58+,59+,60+,65+,66+,69-,70-,71-,72-/m0/s1
InChIKeyGAZFVUIZWWQAEQ-YCVNKOKBSA-N
MW1481.33 g/mol
LogP0.55
Rot. Bonds18

About 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

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 (PubChem CID 132566452) has the molecular formula C72H72O34 and a molecular weight of 1481.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis[[(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
PubChem CID132566452
Molecular FormulaC72H72O34
Molecular Weight1481.33 g/mol
Exact Mass1480.39
IUPAC Namebis[[(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
SMILESC[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](COC(=O)[C@@H]3[C@H](C(=O)OC[C@H]4O[C@@H](O[C@H]5[C@H](Oc6c(-c7ccc(O)cc7)oc7cc(O)cc(O)c7c6=O)O[C@@H](C)[C@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H](c4ccc(O)cc4)[C@H]3c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C72H72O34/c1-25-49(81)57(89)65(71(97-25)103-63-53(85)45-37(79)19-35(77)21-39(45)99-61(63)29-7-15-33(75)16-8-29)105-69-59(91)55(87)51(83)41(101-69)23-95-67(93)47-43(27-3-11-31(73)12-4-27)44(28-5-13-32(74)14-6-28)48(47)68(94)96-24-42-52(84)56(88)60(92)70(102-42)106-66-58(90)50(82)26(2)98-72(66)104-64-54(86)46-38(80)20-36(78)22-40(46)100-62(64)30-9-17-34(76)18-10-30/h3-22,25-26,41-44,47-52,55-60,65-66,69-84,87-92H,23-24H2,1-2H3/t25-,26-,41+,42+,43-,44+,47+,48-,49-,50-,51+,52+,55-,56-,57+,58+,59+,60+,65+,66+,69-,70-,71-,72-/m0/s1
InChIKeyGAZFVUIZWWQAEQ-YCVNKOKBSA-N
XLogP0.55
TPSA551.00 Ų
H-Bond Donors18
H-Bond Acceptors34
Rotatable Bonds18
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001481.33
LogP ≤ 50.55
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1034

Analyze 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 with MolForge

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Related Compounds

3-[[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 22524329
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
3-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 139031091
3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 125037437
[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hydrogen carbonate
CID 157009736
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 102321609
4-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid
CID 101243497
3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 11686392
[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 124905242
3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
CID 74978113
3-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 162998962
3-[(2S,3R,4S,5S,6S)-3-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 163187083

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](COC(=O)[C@@H]3[C@H](C(=O)OC[C@H]4O[C@@H](O[C@H]5[C@H](Oc6c(-c7ccc(O)cc7)oc7cc(O)cc(O)c7c6=O)O[C@@H](C)[C@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H](c4ccc(O)cc4)[C@H]3c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.
What is the InChIKey of 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?
The InChIKey is GAZFVUIZWWQAEQ-YCVNKOKBSA-N. The full InChI is InChI=1S/C72H72O34/c1-25-49(81)57(89)65(71(97-25)103-63-53(85)45-37(79)19-35(77)21-39(45)99-61(63)29-7-15-33(75)16-8-29)105-69-59(91)55(87)51(83)41(101-69)23-95-67(93)47-43(27-3-11-31(73)12-4-27)44(28-5-13-32(74)14-6-28)48(47)68(94)96-24-42-52(84)56(88)60(92)70(102-42)106-66-58(90)50(82)26(2)98-72(66)104-64-54(86)46-38(80)20-36(78)22-40(46)100-62(64)30-9-17-34(76)18-10-30/h3-22,25-26,41-44,47-52,55-60,65-66,69-84,87-92H,23-24H2,1-2H3/t25-,26-,41+,42+,43-,44+,47+,48-,49-,50-,51+,52+,55-,56-,57+,58+,59+,60+,65+,66+,69-,70-,71-,72-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1481.33 g/mol, XLogP of 0.55, 18 rotatable bonds, 18 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132566452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).