[(2S,3S,4S,5S,6S)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C36H48O20 — CID 154828090

IUPAC[(2S,3S,4S,5S,6S)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCOc1ccc(CCO[C@H]2O[C@@H](CO[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)cc1O
InChIInChI=1S/C36H48O20/c1-15-25(42)27(44)30(47)36(52-15)56-33-31(48)35(50-10-9-17-4-7-21(49-2)20(40)12-17)54-23(14-51-34-29(46)28(45)26(43)22(13-37)53-34)32(33)55-24(41)8-5-16-3-6-18(38)19(39)11-16/h3-8,11-12,15,22-23,25-40,42-48H,9-10,13-14H2,1-2H3/b8-5+/t15-,22+,23+,25-,26+,27+,28-,29+,30+,31+,32+,33+,34+,35+,36-/m1/s1
InChIKeyMQDZZCJYWRZONM-PVCZIINBSA-N
MW800.76 g/mol
LogP-2.89
Rot. Bonds14

About [(2S,3S,4S,5S,6S)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2S,3S,4S,5S,6S)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 154828090) has the molecular formula C36H48O20 and a molecular weight of 800.76 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6S)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6S)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID154828090
Molecular FormulaC36H48O20
Molecular Weight800.76 g/mol
Exact Mass800.27
IUPAC Name[(2S,3S,4S,5S,6S)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCOc1ccc(CCO[C@H]2O[C@@H](CO[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)cc1O
InChIInChI=1S/C36H48O20/c1-15-25(42)27(44)30(47)36(52-15)56-33-31(48)35(50-10-9-17-4-7-21(49-2)20(40)12-17)54-23(14-51-34-29(46)28(45)26(43)22(13-37)53-34)32(33)55-24(41)8-5-16-3-6-18(38)19(39)11-16/h3-8,11-12,15,22-23,25-40,42-48H,9-10,13-14H2,1-2H3/b8-5+/t15-,22+,23+,25-,26+,27+,28-,29+,30+,31+,32+,33+,34+,35+,36-/m1/s1
InChIKeyMQDZZCJYWRZONM-PVCZIINBSA-N
XLogP-2.89
TPSA313.44 Ų
H-Bond Donors11
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.76
LogP ≤ 5-2.89
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S,3S,4S,5S,6S)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[(2S,3S,4R,5R,6S)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162990194
[(2S,3S,4S,5S,6S)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 154828105
[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 22524194
[(2S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 171318088
[5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 85193999
[(2S,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 124870689
[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162961102
[(2R,3R,4S,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162945539
[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 10349304
[(2R,3S,4R,5R,6R)-2-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162943412
[6-[2-(3-acetyloxy-4-hydroxyphenyl)ethoxy]-5-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162848396
[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162907528

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6S)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of [(2S,3S,4S,5S,6S)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 154828090) is [(2S,3S,4S,5S,6S)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S,3S,4S,5S,6S)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S,3S,4S,5S,6S)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is COc1ccc(CCO[C@H]2O[C@@H](CO[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)cc1O.
What is the InChIKey of [(2S,3S,4S,5S,6S)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is MQDZZCJYWRZONM-PVCZIINBSA-N. The full InChI is InChI=1S/C36H48O20/c1-15-25(42)27(44)30(47)36(52-15)56-33-31(48)35(50-10-9-17-4-7-21(49-2)20(40)12-17)54-23(14-51-34-29(46)28(45)26(43)22(13-37)53-34)32(33)55-24(41)8-5-16-3-6-18(38)19(39)11-16/h3-8,11-12,15,22-23,25-40,42-48H,9-10,13-14H2,1-2H3/b8-5+/t15-,22+,23+,25-,26+,27+,28-,29+,30+,31+,32+,33+,34+,35+,36-/m1/s1.
What are the key properties of [(2S,3S,4S,5S,6S)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
[(2S,3S,4S,5S,6S)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 800.76 g/mol, XLogP of -2.89, 14 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6S)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 154828090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).