2-[(3,4-dihydroxyphenyl)methyl]-3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxybutanedioic acid

C22H22O11 — CID 73043779

IUPAC2-[(3,4-dihydroxyphenyl)methyl]-3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxybutanedioic acid
SMILESCOc1ccc(C=CC(=O)OC(C(=O)O)C(O)(Cc2ccc(O)c(O)c2)C(=O)O)cc1OC
InChIInChI=1S/C22H22O11/c1-31-16-7-4-12(10-17(16)32-2)5-8-18(25)33-19(20(26)27)22(30,21(28)29)11-13-3-6-14(23)15(24)9-13/h3-10,19,23-24,30H,11H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyYMPYAGUNPNITIL-UHFFFAOYSA-N
MW462.41 g/mol
LogP1.18
Rot. Bonds10

About 2-[(3,4-dihydroxyphenyl)methyl]-3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxybutanedioic acid

2-[(3,4-dihydroxyphenyl)methyl]-3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxybutanedioic acid (PubChem CID 73043779) has the molecular formula C22H22O11 and a molecular weight of 462.41 g/mol. Its IUPAC name is 2-[(3,4-dihydroxyphenyl)methyl]-3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[(3,4-dihydroxyphenyl)methyl]-3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxybutanedioic acid
PubChem CID73043779
Molecular FormulaC22H22O11
Molecular Weight462.41 g/mol
Exact Mass462.12
IUPAC Name2-[(3,4-dihydroxyphenyl)methyl]-3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxybutanedioic acid
SMILESCOc1ccc(C=CC(=O)OC(C(=O)O)C(O)(Cc2ccc(O)c(O)c2)C(=O)O)cc1OC
InChIInChI=1S/C22H22O11/c1-31-16-7-4-12(10-17(16)32-2)5-8-18(25)33-19(20(26)27)22(30,21(28)29)11-13-3-6-14(23)15(24)9-13/h3-10,19,23-24,30H,11H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyYMPYAGUNPNITIL-UHFFFAOYSA-N
XLogP1.18
TPSA180.05 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 51.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxybutanedioic acid
CID 162900529
(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid
CID 6449879
(2S,3R)-2-[(3,4-dihydroxyphenyl)methyl]-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxybutanedioic acid
CID 162905688
2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[(4-hydroxyphenyl)methyl]butanedioic acid
CID 85088918
2,3-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]butanedioic acid
CID 46202731
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668569
[3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5315876
[3-(3,4-dihydroxyphenyl)-1,1-dihydroxypropan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 54035386
2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanoic acid
CID 175403852
2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid
CID 132917520
(4-propylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 19184864
(4-hydroxy-3-methoxyphenyl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420100

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydroxyphenyl)methyl]-3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[(3,4-dihydroxyphenyl)methyl]-3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxybutanedioic acid (CID 73043779) is 2-[(3,4-dihydroxyphenyl)methyl]-3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[(3,4-dihydroxyphenyl)methyl]-3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[(3,4-dihydroxyphenyl)methyl]-3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxybutanedioic acid is COc1ccc(C=CC(=O)OC(C(=O)O)C(O)(Cc2ccc(O)c(O)c2)C(=O)O)cc1OC.
What is the InChIKey of 2-[(3,4-dihydroxyphenyl)methyl]-3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxybutanedioic acid?
The InChIKey is YMPYAGUNPNITIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O11/c1-31-16-7-4-12(10-17(16)32-2)5-8-18(25)33-19(20(26)27)22(30,21(28)29)11-13-3-6-14(23)15(24)9-13/h3-10,19,23-24,30H,11H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 2-[(3,4-dihydroxyphenyl)methyl]-3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxybutanedioic acid?
2-[(3,4-dihydroxyphenyl)methyl]-3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxybutanedioic acid has a molecular weight of 462.41 g/mol, XLogP of 1.18, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxyphenyl)methyl]-3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxybutanedioic acid is sourced from PubChem (CID 73043779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).