[(2R,3R,4S,5R,6S)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-6-hydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C42H36O18 — CID 171126254

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-6-hydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C42H36O18/c43-26-9-1-22(17-30(26)47)5-13-35(51)56-21-34-39(58-36(52)14-6-23-2-10-27(44)31(48)18-23)40(59-37(53)15-7-24-3-11-28(45)32(49)19-24)41(42(55)57-34)60-38(54)16-8-25-4-12-29(46)33(50)20-25/h1-20,34,39-50,55H,21H2/b13-5+,14-6+,15-7+,16-8+/t34-,39-,40+,41-,42+/m1/s1
InChIKeyRERGHGMPLGHGGO-PSQTTXFKSA-N
MW828.73 g/mol
LogP3.48
Rot. Bonds13

About [(2R,3R,4S,5R,6S)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-6-hydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2R,3R,4S,5R,6S)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-6-hydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 171126254) has the molecular formula C42H36O18 and a molecular weight of 828.73 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-6-hydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-6-hydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID171126254
Molecular FormulaC42H36O18
Molecular Weight828.73 g/mol
Exact Mass828.19
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-6-hydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C42H36O18/c43-26-9-1-22(17-30(26)47)5-13-35(51)56-21-34-39(58-36(52)14-6-23-2-10-27(44)31(48)18-23)40(59-37(53)15-7-24-3-11-28(45)32(49)19-24)41(42(55)57-34)60-38(54)16-8-25-4-12-29(46)33(50)20-25/h1-20,34,39-50,55H,21H2/b13-5+,14-6+,15-7+,16-8+/t34-,39-,40+,41-,42+/m1/s1
InChIKeyRERGHGMPLGHGGO-PSQTTXFKSA-N
XLogP3.48
TPSA296.50 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.73
LogP ≤ 53.48
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6S)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-6-hydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 57337917
[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 171125059
[(2R,3R,4R,5R,6S)-4,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 86566504
[(2R,3R,4S,5R,6R)-3,5,6-trihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 163190633
2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,5-dihydroxyoxan-2-yl]oxybenzoic acid
CID 162947232
[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162881554
[(2R,3S,4S,5R,6S)-6-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162906029
[5,6-dihydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 75179335
methyl 2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-7-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate
CID 162863210
(3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162899709
trans-(3S,5S)-1,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid
CID 132988885
[(1R,2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxycyclopentyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 53496254

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-6-hydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-6-hydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 171126254) is [(2R,3R,4S,5R,6S)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-6-hydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-6-hydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-6-hydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1OC(=O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-6-hydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is RERGHGMPLGHGGO-PSQTTXFKSA-N. The full InChI is InChI=1S/C42H36O18/c43-26-9-1-22(17-30(26)47)5-13-35(51)56-21-34-39(58-36(52)14-6-23-2-10-27(44)31(48)18-23)40(59-37(53)15-7-24-3-11-28(45)32(49)19-24)41(42(55)57-34)60-38(54)16-8-25-4-12-29(46)33(50)20-25/h1-20,34,39-50,55H,21H2/b13-5+,14-6+,15-7+,16-8+/t34-,39-,40+,41-,42+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-6-hydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
[(2R,3R,4S,5R,6S)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-6-hydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 828.73 g/mol, XLogP of 3.48, 13 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-6-hydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 171126254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).