3-O-methyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl] 2,4-bis[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]cyclobutane-1,3-dicarboxylate

C43H52O21 — CID 146116253

IUPAC3-O-methyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl] 2,4-bis[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]cyclobutane-1,3-dicarboxylate
SMILESCOC(=O)C1C(c2ccc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2)C(C(=O)OC[C@H]2O[C@@H](Oc3c(C)occc3=O)[C@H](O)[C@@H](O)[C@@H]2O)C1c1ccc(O[C@@H]2O[C@@H](C)[C@H](O)C(O)[C@H]2O)cc1
InChIInChI=1S/C43H52O21/c1-16-29(45)32(48)35(51)41(59-16)61-21-9-5-19(6-10-21)25-27(39(54)56-4)26(20-7-11-22(12-8-20)62-42-36(52)33(49)30(46)17(2)60-42)28(25)40(55)58-15-24-31(47)34(50)37(53)43(63-24)64-38-18(3)57-14-13-23(38)44/h5-14,16-17,24-37,41-43,45-53H,15H2,1-4H3/t16-,17-,24+,25?,26?,27?,28?,29-,30-,31+,32+,33?,34-,35+,36+,37+,41-,42-,43-/m0/s1
InChIKeyBHTKUIBBOUSAKI-NCDQZMABSA-N
MW904.87 g/mol
LogP-1.92
Rot. Bonds12

About 3-O-methyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl] 2,4-bis[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]cyclobutane-1,3-dicarboxylate

3-O-methyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl] 2,4-bis[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]cyclobutane-1,3-dicarboxylate (PubChem CID 146116253) has the molecular formula C43H52O21 and a molecular weight of 904.87 g/mol. Its IUPAC name is 3-O-methyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl] 2,4-bis[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]cyclobutane-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl] 2,4-bis[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]cyclobutane-1,3-dicarboxylate
PubChem CID146116253
Molecular FormulaC43H52O21
Molecular Weight904.87 g/mol
Exact Mass904.30
IUPAC Name3-O-methyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl] 2,4-bis[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]cyclobutane-1,3-dicarboxylate
SMILESCOC(=O)C1C(c2ccc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2)C(C(=O)OC[C@H]2O[C@@H](Oc3c(C)occc3=O)[C@H](O)[C@@H](O)[C@@H]2O)C1c1ccc(O[C@@H]2O[C@@H](C)[C@H](O)C(O)[C@H]2O)cc1
InChIInChI=1S/C43H52O21/c1-16-29(45)32(48)35(51)41(59-16)61-21-9-5-19(6-10-21)25-27(39(54)56-4)26(20-7-11-22(12-8-20)62-42-36(52)33(49)30(46)17(2)60-42)28(25)40(55)58-15-24-31(47)34(50)37(53)43(63-24)64-38-18(3)57-14-13-23(38)44/h5-14,16-17,24-37,41-43,45-53H,15H2,1-4H3/t16-,17-,24+,25?,26?,27?,28?,29-,30-,31+,32+,33?,34-,35+,36+,37+,41-,42-,43-/m0/s1
InChIKeyBHTKUIBBOUSAKI-NCDQZMABSA-N
XLogP-1.92
TPSA320.26 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.87
LogP ≤ 5-1.92
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Analyze 3-O-methyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl] 2,4-bis[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]cyclobutane-1,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

[3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl 3-methylbutanoate
CID 78200713
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
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methyl 3,5-dimethoxy-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoate
CID 163014249
(2S,4S,5R)-2-(4-aminophenoxy)-6-methyloxane-3,4,5-triol
CID 90397338
(3R,4S,5R,6R)-2-(4-aminophenoxy)-6-methyloxane-3,4,5-triol
CID 22887138
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate
CID 5315513
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,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 162853163
3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 163103596
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 132533502
[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 162896192
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-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]oxyoxan-2-yl]methyl acetate
CID 102157736

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl] 2,4-bis[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]cyclobutane-1,3-dicarboxylate?
The IUPAC name of 3-O-methyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl] 2,4-bis[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]cyclobutane-1,3-dicarboxylate (CID 146116253) is 3-O-methyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl] 2,4-bis[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]cyclobutane-1,3-dicarboxylate.
What is the SMILES notation for 3-O-methyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl] 2,4-bis[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]cyclobutane-1,3-dicarboxylate?
The canonical SMILES for 3-O-methyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl] 2,4-bis[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]cyclobutane-1,3-dicarboxylate is COC(=O)C1C(c2ccc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2)C(C(=O)OC[C@H]2O[C@@H](Oc3c(C)occc3=O)[C@H](O)[C@@H](O)[C@@H]2O)C1c1ccc(O[C@@H]2O[C@@H](C)[C@H](O)C(O)[C@H]2O)cc1.
What is the InChIKey of 3-O-methyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl] 2,4-bis[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]cyclobutane-1,3-dicarboxylate?
The InChIKey is BHTKUIBBOUSAKI-NCDQZMABSA-N. The full InChI is InChI=1S/C43H52O21/c1-16-29(45)32(48)35(51)41(59-16)61-21-9-5-19(6-10-21)25-27(39(54)56-4)26(20-7-11-22(12-8-20)62-42-36(52)33(49)30(46)17(2)60-42)28(25)40(55)58-15-24-31(47)34(50)37(53)43(63-24)64-38-18(3)57-14-13-23(38)44/h5-14,16-17,24-37,41-43,45-53H,15H2,1-4H3/t16-,17-,24+,25?,26?,27?,28?,29-,30-,31+,32+,33?,34-,35+,36+,37+,41-,42-,43-/m0/s1.
What are the key properties of 3-O-methyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl] 2,4-bis[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]cyclobutane-1,3-dicarboxylate?
3-O-methyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl] 2,4-bis[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]cyclobutane-1,3-dicarboxylate has a molecular weight of 904.87 g/mol, XLogP of -1.92, 12 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl] 2,4-bis[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]cyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 146116253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).