[1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

C136H140O47 — CID 158414762

IUPAC[1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(CO)OC(=O)/C=C/c2ccccc2)cc(CO)c1O.COc1cc(/C=C/C(=O)OCC(CO)OC(=O)/C=C/c2ccccc2)ccc1O.COc1ccc(/C=C/C(=O)OC(CO)COC(=O)/C=C/c2ccc(CO)c(O)c2)cc1.COc1ccc(/C=C/C(=O)OC(CO)COC(=O)/C=C/c2ccc(CO)c(OC)c2)cc1O.COc1ccc(/C=C/C(=O)OC(CO)COC(=O)/C=C/c2ccc(O)c(OC)c2)cc1.O=C(/C=C/c1ccc(O)c(O)c1)OCC(CO)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C24H26O9.3C23H24O8.C22H22O7.C21H20O7/c1-30-21-8-4-16(11-20(21)27)6-10-24(29)33-19(14-26)15-32-23(28)9-5-17-3-7-18(13-25)22(12-17)31-2;1-28-18-8-3-16(4-9-18)6-12-23(27)31-19(14-24)15-30-22(26)11-7-17-5-10-20(25)21(13-17)29-2;1-29-19-8-3-16(4-9-19)5-11-23(28)31-20(14-25)15-30-22(27)10-6-17-2-7-18(13-24)21(26)12-17;1-29-20-12-17(11-18(13-24)23(20)28)8-9-21(26)30-15-19(14-25)31-22(27)10-7-16-5-3-2-4-6-16;1-27-20-13-17(7-10-19(20)24)9-11-21(25)28-15-18(14-23)29-22(26)12-8-16-5-3-2-4-6-16;22-13-17(28-21(26)11-7-15-4-2-1-3-5-15)14-27-20(25)10-8-16-6-9-18(23)19(24)12-16/h3-12,19,25-27H,13-15H2,1-2H3;3-13,19,24-25H,14-15H2,1-2H3;2-12,20,24-26H,13-15H2,1H3;2-12,19,24-25,28H,13-15H2,1H3;2-13,18,23-24H,14-15H2,1H3;1-12,17,22-24H,13-14H2/b9-5+,10-6+;11-7+,12-6+;10-6+,11-5+;9-8+,10-7+;11-9+,12-8+;10-8+,11-7+
InChIKeyGZTCWCNNTQAPLS-FMSZJCSSSA-N
MW2526.57 g/mol
LogP13.64
Rot. Bonds58

About [1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

[1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 158414762) has the molecular formula C136H140O47 and a molecular weight of 2526.57 g/mol. Its IUPAC name is [1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
PubChem CID158414762
Molecular FormulaC136H140O47
Molecular Weight2526.57 g/mol
Exact Mass2524.86
IUPAC Name[1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(CO)OC(=O)/C=C/c2ccccc2)cc(CO)c1O.COc1cc(/C=C/C(=O)OCC(CO)OC(=O)/C=C/c2ccccc2)ccc1O.COc1ccc(/C=C/C(=O)OC(CO)COC(=O)/C=C/c2ccc(CO)c(O)c2)cc1.COc1ccc(/C=C/C(=O)OC(CO)COC(=O)/C=C/c2ccc(CO)c(OC)c2)cc1O.COc1ccc(/C=C/C(=O)OC(CO)COC(=O)/C=C/c2ccc(O)c(OC)c2)cc1.O=C(/C=C/c1ccc(O)c(O)c1)OCC(CO)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C24H26O9.3C23H24O8.C22H22O7.C21H20O7/c1-30-21-8-4-16(11-20(21)27)6-10-24(29)33-19(14-26)15-32-23(28)9-5-17-3-7-18(13-25)22(12-17)31-2;1-28-18-8-3-16(4-9-18)6-12-23(27)31-19(14-24)15-30-22(26)11-7-17-5-10-20(25)21(13-17)29-2;1-29-19-8-3-16(4-9-19)5-11-23(28)31-20(14-25)15-30-22(27)10-6-17-2-7-18(13-24)21(26)12-17;1-29-20-12-17(11-18(13-24)23(20)28)8-9-21(26)30-15-19(14-25)31-22(27)10-7-16-5-3-2-4-6-16;1-27-20-13-17(7-10-19(20)24)9-11-21(25)28-15-18(14-23)29-22(26)12-8-16-5-3-2-4-6-16;22-13-17(28-21(26)11-7-15-4-2-1-3-5-15)14-27-20(25)10-8-16-6-9-18(23)19(24)12-16/h3-12,19,25-27H,13-15H2,1-2H3;3-13,19,24-25H,14-15H2,1-2H3;2-12,20,24-26H,13-15H2,1H3;2-12,19,24-25,28H,13-15H2,1H3;2-13,18,23-24H,14-15H2,1H3;1-12,17,22-24H,13-14H2/b9-5+,10-6+;11-7+,12-6+;10-6+,11-5+;9-8+,10-7+;11-9+,12-8+;10-8+,11-7+
InChIKeyGZTCWCNNTQAPLS-FMSZJCSSSA-N
XLogP13.64
TPSA703.89 Ų
H-Bond Donors16
H-Bond Acceptors47
Rotatable Bonds58
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002526.57
LogP ≤ 513.64
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1047

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 [1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxypropyl] (E)-3-phenylprop-2-enoate;[2-hydroxy-3-[(E)-3-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate;[2-hydroxy-3-[(E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropyl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate;[2-hydroxy-3-[(E)-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoyl]oxypropyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate;[2-hydroxy-3-[(E)-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate
CID 160655197
[2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxypropyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 76707767
[1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate
CID 58223730
[(2S)-2,3-dimethoxypropyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162830856
[2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]butyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163020945
[2-acetyloxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 67110798
1-phenylethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 20980889
[(1S)-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663438
carbon dioxide;[(1S,2S,3S,5R)-2,5-dihydroxy-3-methylcyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;(E)-4-(3,4-dihydroxyphenyl)but-3-en-2-one;(E)-4-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]but-3-en-2-one;(E)-4-[4-hydroxy-3-(hydroxymethyl)phenyl]but-3-en-2-one;(E)-4-(4-hydroxyphenyl)but-3-en-2-one;methane;(E)-4-phenylbut-3-en-2-one
CID 158152228
[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 153435564
[(2R,3R)-4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 25147697
ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;naphthalene
CID 175420096

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (CID 158414762) is [1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(CO)OC(=O)/C=C/c2ccccc2)cc(CO)c1O.COc1cc(/C=C/C(=O)OCC(CO)OC(=O)/C=C/c2ccccc2)ccc1O.COc1ccc(/C=C/C(=O)OC(CO)COC(=O)/C=C/c2ccc(CO)c(O)c2)cc1.COc1ccc(/C=C/C(=O)OC(CO)COC(=O)/C=C/c2ccc(CO)c(OC)c2)cc1O.COc1ccc(/C=C/C(=O)OC(CO)COC(=O)/C=C/c2ccc(O)c(OC)c2)cc1.O=C(/C=C/c1ccc(O)c(O)c1)OCC(CO)OC(=O)/C=C/c1ccccc1.
What is the InChIKey of [1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is GZTCWCNNTQAPLS-FMSZJCSSSA-N. The full InChI is InChI=1S/C24H26O9.3C23H24O8.C22H22O7.C21H20O7/c1-30-21-8-4-16(11-20(21)27)6-10-24(29)33-19(14-26)15-32-23(28)9-5-17-3-7-18(13-25)22(12-17)31-2;1-28-18-8-3-16(4-9-18)6-12-23(27)31-19(14-24)15-30-22(26)11-7-17-5-10-20(25)21(13-17)29-2;1-29-19-8-3-16(4-9-19)5-11-23(28)31-20(14-25)15-30-22(27)10-6-17-2-7-18(13-24)21(26)12-17;1-29-20-12-17(11-18(13-24)23(20)28)8-9-21(26)30-15-19(14-25)31-22(27)10-7-16-5-3-2-4-6-16;1-27-20-13-17(7-10-19(20)24)9-11-21(25)28-15-18(14-23)29-22(26)12-8-16-5-3-2-4-6-16;22-13-17(28-21(26)11-7-15-4-2-1-3-5-15)14-27-20(25)10-8-16-6-9-18(23)19(24)12-16/h3-12,19,25-27H,13-15H2,1-2H3;3-13,19,24-25H,14-15H2,1-2H3;2-12,20,24-26H,13-15H2,1H3;2-12,19,24-25,28H,13-15H2,1H3;2-13,18,23-24H,14-15H2,1H3;1-12,17,22-24H,13-14H2/b9-5+,10-6+;11-7+,12-6+;10-6+,11-5+;9-8+,10-7+;11-9+,12-8+;10-8+,11-7+.
What are the key properties of [1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
[1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 2526.57 g/mol, XLogP of 13.64, 58 rotatable bonds, 16 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 158414762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).