(2S,3S)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid

C22H18O12 — CID 66859437

IUPAC(2S,3S)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid
SMILESO=C(O)[C@@](O)(C(=O)C=Cc1ccc(O)c(O)c1)[C@@](O)(C(=O)O)C(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)21(33,19(29)30)22(34,20(31)32)18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,23-26,33-34H,(H,29,30)(H,31,32)/t21-,22-/m0/s1
InChIKeyIHFPHNHRXPJFAJ-VXKWHMMOSA-N
MW474.37 g/mol
LogP0.01
Rot. Bonds9

About (2S,3S)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid

(2S,3S)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid (PubChem CID 66859437) has the molecular formula C22H18O12 and a molecular weight of 474.37 g/mol. Its IUPAC name is (2S,3S)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid
PubChem CID66859437
Molecular FormulaC22H18O12
Molecular Weight474.37 g/mol
Exact Mass474.08
IUPAC Name(2S,3S)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid
SMILESO=C(O)[C@@](O)(C(=O)C=Cc1ccc(O)c(O)c1)[C@@](O)(C(=O)O)C(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)21(33,19(29)30)22(34,20(31)32)18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,23-26,33-34H,(H,29,30)(H,31,32)/t21-,22-/m0/s1
InChIKeyIHFPHNHRXPJFAJ-VXKWHMMOSA-N
XLogP0.01
TPSA230.12 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.37
LogP ≤ 50.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,3S)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid
CID 66860062
2-benzoyl-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid
CID 171037560
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
(E)-1-(3,4-dihydroxyphenyl)-5-hydroxy-4,4-dimethylpent-1-en-3-one
CID 169438017
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
CID 175480823
4,4-diamino-1-(3,4-dihydroxyphenyl)hex-1-en-3-one
CID 141488268
3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid
CID 78183914
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369
(E)-3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
CID 5281294
bis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 174847074
1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one
CID 123620299

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid?
The IUPAC name of (2S,3S)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid (CID 66859437) is (2S,3S)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for (2S,3S)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid?
The canonical SMILES for (2S,3S)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid is O=C(O)[C@@](O)(C(=O)C=Cc1ccc(O)c(O)c1)[C@@](O)(C(=O)O)C(=O)C=Cc1ccc(O)c(O)c1.
What is the InChIKey of (2S,3S)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid?
The InChIKey is IHFPHNHRXPJFAJ-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)21(33,19(29)30)22(34,20(31)32)18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,23-26,33-34H,(H,29,30)(H,31,32)/t21-,22-/m0/s1.
What are the key properties of (2S,3S)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid?
(2S,3S)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid has a molecular weight of 474.37 g/mol, XLogP of 0.01, 9 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 66859437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).