2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[(4-hydroxyphenyl)methyl]butanedioic acid

C21H20O10 — CID 85088918

IUPAC2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[(4-hydroxyphenyl)methyl]butanedioic acid
SMILESCOc1cc(C=CC(=O)OC(C(=O)O)C(O)(Cc2ccc(O)cc2)C(=O)O)ccc1O
InChIInChI=1S/C21H20O10/c1-30-16-10-12(4-8-15(16)23)5-9-17(24)31-18(19(25)26)21(29,20(27)28)11-13-2-6-14(22)7-3-13/h2-10,18,22-23,29H,11H2,1H3,(H,25,26)(H,27,28)
InChIKeyCAIGUMKGQLGFBR-UHFFFAOYSA-N
MW432.38 g/mol
LogP1.17
Rot. Bonds9

About 2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[(4-hydroxyphenyl)methyl]butanedioic acid

2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[(4-hydroxyphenyl)methyl]butanedioic acid (PubChem CID 85088918) has the molecular formula C21H20O10 and a molecular weight of 432.38 g/mol. Its IUPAC name is 2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[(4-hydroxyphenyl)methyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[(4-hydroxyphenyl)methyl]butanedioic acid
PubChem CID85088918
Molecular FormulaC21H20O10
Molecular Weight432.38 g/mol
Exact Mass432.11
IUPAC Name2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[(4-hydroxyphenyl)methyl]butanedioic acid
SMILESCOc1cc(C=CC(=O)OC(C(=O)O)C(O)(Cc2ccc(O)cc2)C(=O)O)ccc1O
InChIInChI=1S/C21H20O10/c1-30-16-10-12(4-8-15(16)23)5-9-17(24)31-18(19(25)26)21(29,20(27)28)11-13-2-6-14(22)7-3-13/h2-10,18,22-23,29H,11H2,1H3,(H,25,26)(H,27,28)
InChIKeyCAIGUMKGQLGFBR-UHFFFAOYSA-N
XLogP1.17
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 51.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid
CID 6449879
2-[(3,4-dihydroxyphenyl)methyl]-3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxybutanedioic acid
CID 73043779
(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxybutanedioic acid
CID 162900529
(2S,3R)-2-[(3,4-dihydroxyphenyl)methyl]-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxybutanedioic acid
CID 162905688
2,3-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]butanedioic acid
CID 46202731
(4-hydroxy-3-methoxyphenyl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420100
(2S,3S)-3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxycarbonylpentanedioic acid
CID 38360108
[1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxopentan-2-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 123194182
2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 126506257
[2-acetyloxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 67110798
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
(4-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2551665

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[(4-hydroxyphenyl)methyl]butanedioic acid?
The IUPAC name of 2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[(4-hydroxyphenyl)methyl]butanedioic acid (CID 85088918) is 2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[(4-hydroxyphenyl)methyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[(4-hydroxyphenyl)methyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[(4-hydroxyphenyl)methyl]butanedioic acid is COc1cc(C=CC(=O)OC(C(=O)O)C(O)(Cc2ccc(O)cc2)C(=O)O)ccc1O.
What is the InChIKey of 2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[(4-hydroxyphenyl)methyl]butanedioic acid?
The InChIKey is CAIGUMKGQLGFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O10/c1-30-16-10-12(4-8-15(16)23)5-9-17(24)31-18(19(25)26)21(29,20(27)28)11-13-2-6-14(22)7-3-13/h2-10,18,22-23,29H,11H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[(4-hydroxyphenyl)methyl]butanedioic acid?
2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[(4-hydroxyphenyl)methyl]butanedioic acid has a molecular weight of 432.38 g/mol, XLogP of 1.17, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[(4-hydroxyphenyl)methyl]butanedioic acid is sourced from PubChem (CID 85088918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).