(E)-3-[4-[[(2R,3S)-6-[(E)-2-carboxyethenyl]-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]oxy]-3-hydroxyphenyl]prop-2-enoic acid

C26H20O10 — CID 25017443

IUPAC(E)-3-[4-[[(2R,3S)-6-[(E)-2-carboxyethenyl]-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]oxy]-3-hydroxyphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(O[C@@H]2Oc3ccc(/C=C/C(=O)O)cc3O[C@H]2c2ccc(O)c(O)c2)c(O)c1
InChIInChI=1S/C26H20O10/c27-17-6-5-16(13-18(17)28)25-26(35-20-7-1-14(11-19(20)29)3-9-23(30)31)36-21-8-2-15(4-10-24(32)33)12-22(21)34-25/h1-13,25-29H,(H,30,31)(H,32,33)/b9-3+,10-4+/t25-,26+/m0/s1
InChIKeyNYLJJVIUBPKYLZ-OHLOQLRVSA-N
MW492.44 g/mol
LogP3.92
Rot. Bonds7

About (E)-3-[4-[[(2R,3S)-6-[(E)-2-carboxyethenyl]-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]oxy]-3-hydroxyphenyl]prop-2-enoic acid

(E)-3-[4-[[(2R,3S)-6-[(E)-2-carboxyethenyl]-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]oxy]-3-hydroxyphenyl]prop-2-enoic acid (PubChem CID 25017443) has the molecular formula C26H20O10 and a molecular weight of 492.44 g/mol. Its IUPAC name is (E)-3-[4-[[(2R,3S)-6-[(E)-2-carboxyethenyl]-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]oxy]-3-hydroxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[(2R,3S)-6-[(E)-2-carboxyethenyl]-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]oxy]-3-hydroxyphenyl]prop-2-enoic acid
PubChem CID25017443
Molecular FormulaC26H20O10
Molecular Weight492.44 g/mol
Exact Mass492.11
IUPAC Name(E)-3-[4-[[(2R,3S)-6-[(E)-2-carboxyethenyl]-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]oxy]-3-hydroxyphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(O[C@@H]2Oc3ccc(/C=C/C(=O)O)cc3O[C@H]2c2ccc(O)c(O)c2)c(O)c1
InChIInChI=1S/C26H20O10/c27-17-6-5-16(13-18(17)28)25-26(35-20-7-1-14(11-19(20)29)3-9-23(30)31)36-21-8-2-15(4-10-24(32)33)12-22(21)34-25/h1-13,25-29H,(H,30,31)(H,32,33)/b9-3+,10-4+/t25-,26+/m0/s1
InChIKeyNYLJJVIUBPKYLZ-OHLOQLRVSA-N
XLogP3.92
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.44
LogP ≤ 53.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

2-[2-(3,4-dihydroxyphenyl)-3-[2-hydroxy-4-(2-sulfooxyethenyl)phenoxy]-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl hydrogen sulfate
CID 74342457
4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol
CID 163190490
(3S,6S)-6-[4-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131700414
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
[(2S,3S)-3-(3,4-dihydroxyphenyl)-6-formyl-2,3-dihydro-1,4-benzodioxin-2-yl] hydrogen sulfate
CID 162844504
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
bis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 174847074
(E)-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
CID 11336869
(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
CID 130454761
(2R,3R)-6-[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 44537885
sodium [4-[(E)-2-carboxyethenyl]-2-hydroxyphenyl] sulfate
CID 169435793
4-[(2S,3S)-3-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol
CID 162904235

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[(2R,3S)-6-[(E)-2-carboxyethenyl]-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]oxy]-3-hydroxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[(2R,3S)-6-[(E)-2-carboxyethenyl]-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]oxy]-3-hydroxyphenyl]prop-2-enoic acid (CID 25017443) is (E)-3-[4-[[(2R,3S)-6-[(E)-2-carboxyethenyl]-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]oxy]-3-hydroxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[(2R,3S)-6-[(E)-2-carboxyethenyl]-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]oxy]-3-hydroxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[(2R,3S)-6-[(E)-2-carboxyethenyl]-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]oxy]-3-hydroxyphenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(O[C@@H]2Oc3ccc(/C=C/C(=O)O)cc3O[C@H]2c2ccc(O)c(O)c2)c(O)c1.
What is the InChIKey of (E)-3-[4-[[(2R,3S)-6-[(E)-2-carboxyethenyl]-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]oxy]-3-hydroxyphenyl]prop-2-enoic acid?
The InChIKey is NYLJJVIUBPKYLZ-OHLOQLRVSA-N. The full InChI is InChI=1S/C26H20O10/c27-17-6-5-16(13-18(17)28)25-26(35-20-7-1-14(11-19(20)29)3-9-23(30)31)36-21-8-2-15(4-10-24(32)33)12-22(21)34-25/h1-13,25-29H,(H,30,31)(H,32,33)/b9-3+,10-4+/t25-,26+/m0/s1.
What are the key properties of (E)-3-[4-[[(2R,3S)-6-[(E)-2-carboxyethenyl]-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]oxy]-3-hydroxyphenyl]prop-2-enoic acid?
(E)-3-[4-[[(2R,3S)-6-[(E)-2-carboxyethenyl]-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]oxy]-3-hydroxyphenyl]prop-2-enoic acid has a molecular weight of 492.44 g/mol, XLogP of 3.92, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[(2R,3S)-6-[(E)-2-carboxyethenyl]-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]oxy]-3-hydroxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 25017443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).