sodium;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxypropyl] (E)-3-phenylprop-2-enoate;oxiran-2-ylmethyl (E)-3-phenylprop-2-enoate

C42H39NaO14 — CID 159503258

IUPACsodium;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxypropyl] (E)-3-phenylprop-2-enoate;oxiran-2-ylmethyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCC(O)COC(=O)/C=C/c1ccc(O)c(O)c1.O=C(/C=C/c1ccccc1)OCC1CO1.O=C([O-])/C=C/c1ccc(O)c(O)c1.[Na+]
InChIInChI=1S/C21H20O7.C12H12O3.C9H8O4.Na/c22-17(13-27-20(25)10-7-15-4-2-1-3-5-15)14-28-21(26)11-8-16-6-9-18(23)19(24)12-16;13-12(15-9-11-8-14-11)7-6-10-4-2-1-3-5-10;10-7-3-1-6(5-8(7)11)2-4-9(12)13;/h1-12,17,22-24H,13-14H2;1-7,11H,8-9H2;1-5,10-11H,(H,12,13);/q;;;+1/p-1/b10-7+,11-8+;7-6+;4-2+;
InChIKeyOWZZAPPJSXCVAE-NJFPDNQMSA-M
MW790.75 g/mol
LogP0.78
Rot. Bonds14

About sodium;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxypropyl] (E)-3-phenylprop-2-enoate;oxiran-2-ylmethyl (E)-3-phenylprop-2-enoate

sodium;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxypropyl] (E)-3-phenylprop-2-enoate;oxiran-2-ylmethyl (E)-3-phenylprop-2-enoate (PubChem CID 159503258) has the molecular formula C42H39NaO14 and a molecular weight of 790.75 g/mol. Its IUPAC name is sodium;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxypropyl] (E)-3-phenylprop-2-enoate;oxiran-2-ylmethyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Namesodium;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxypropyl] (E)-3-phenylprop-2-enoate;oxiran-2-ylmethyl (E)-3-phenylprop-2-enoate
PubChem CID159503258
Molecular FormulaC42H39NaO14
Molecular Weight790.75 g/mol
Exact Mass790.22
IUPAC Namesodium;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxypropyl] (E)-3-phenylprop-2-enoate;oxiran-2-ylmethyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCC(O)COC(=O)/C=C/c1ccc(O)c(O)c1.O=C(/C=C/c1ccccc1)OCC1CO1.O=C([O-])/C=C/c1ccc(O)c(O)c1.[Na+]
InChIInChI=1S/C21H20O7.C12H12O3.C9H8O4.Na/c22-17(13-27-20(25)10-7-15-4-2-1-3-5-15)14-28-21(26)11-8-16-6-9-18(23)19(24)12-16;13-12(15-9-11-8-14-11)7-6-10-4-2-1-3-5-10;10-7-3-1-6(5-8(7)11)2-4-9(12)13;/h1-12,17,22-24H,13-14H2;1-7,11H,8-9H2;1-5,10-11H,(H,12,13);/q;;;+1/p-1/b10-7+,11-8+;7-6+;4-2+;
InChIKeyOWZZAPPJSXCVAE-NJFPDNQMSA-M
XLogP0.78
TPSA232.71 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.75
LogP ≤ 50.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze sodium;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxypropyl] (E)-3-phenylprop-2-enoate;oxiran-2-ylmethyl (E)-3-phenylprop-2-enoate with MolForge

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Related Compounds

2-phenylpropyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 58652576
[2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 90833706
4,5,6-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2-hydroxyhexanoic acid
CID 89200574
oxan-2-ylmethyl 3-phenylprop-2-enoate
CID 73083639
[(3S,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyoxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 6476076
[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
2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 138530546
1-O-[3-[(E)-4-(3,4-dihydroxyphenyl)but-3-enoyl]oxy-2-hydroxypropyl] 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 129174189
sodium (Z)-3-phenylprop-2-enoate
CID 23717933
(3-acetyloxy-2-hydroxypropyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 164575623
[2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 71439405

Frequently Asked Questions

What is the IUPAC name of sodium;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxypropyl] (E)-3-phenylprop-2-enoate;oxiran-2-ylmethyl (E)-3-phenylprop-2-enoate?
The IUPAC name of sodium;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxypropyl] (E)-3-phenylprop-2-enoate;oxiran-2-ylmethyl (E)-3-phenylprop-2-enoate (CID 159503258) is sodium;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxypropyl] (E)-3-phenylprop-2-enoate;oxiran-2-ylmethyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for sodium;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxypropyl] (E)-3-phenylprop-2-enoate;oxiran-2-ylmethyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for sodium;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxypropyl] (E)-3-phenylprop-2-enoate;oxiran-2-ylmethyl (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OCC(O)COC(=O)/C=C/c1ccc(O)c(O)c1.O=C(/C=C/c1ccccc1)OCC1CO1.O=C([O-])/C=C/c1ccc(O)c(O)c1.[Na+].
What is the InChIKey of sodium;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxypropyl] (E)-3-phenylprop-2-enoate;oxiran-2-ylmethyl (E)-3-phenylprop-2-enoate?
The InChIKey is OWZZAPPJSXCVAE-NJFPDNQMSA-M. The full InChI is InChI=1S/C21H20O7.C12H12O3.C9H8O4.Na/c22-17(13-27-20(25)10-7-15-4-2-1-3-5-15)14-28-21(26)11-8-16-6-9-18(23)19(24)12-16;13-12(15-9-11-8-14-11)7-6-10-4-2-1-3-5-10;10-7-3-1-6(5-8(7)11)2-4-9(12)13;/h1-12,17,22-24H,13-14H2;1-7,11H,8-9H2;1-5,10-11H,(H,12,13);/q;;;+1/p-1/b10-7+,11-8+;7-6+;4-2+;.
What are the key properties of sodium;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxypropyl] (E)-3-phenylprop-2-enoate;oxiran-2-ylmethyl (E)-3-phenylprop-2-enoate?
sodium;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxypropyl] (E)-3-phenylprop-2-enoate;oxiran-2-ylmethyl (E)-3-phenylprop-2-enoate has a molecular weight of 790.75 g/mol, XLogP of 0.78, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxypropyl] (E)-3-phenylprop-2-enoate;oxiran-2-ylmethyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 159503258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).