(2R,3S)-2-[3-(4-hydroxyphenyl)prop-2-enoxy]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]pentanedioic acid

C23H22O9 — CID 123141716

IUPAC(2R,3S)-2-[3-(4-hydroxyphenyl)prop-2-enoxy]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]pentanedioic acid
SMILESO=C(O)C[C@H](OC(=O)C=Cc1ccc(O)cc1)[C@@H](OCC=Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C23H22O9/c24-17-8-3-15(4-9-17)2-1-13-31-22(23(29)30)19(14-20(26)27)32-21(28)12-7-16-5-10-18(25)11-6-16/h1-12,19,22,24-25H,13-14H2,(H,26,27)(H,29,30)/t19-,22+/m0/s1
InChIKeyPKIQCZAFTIWYBN-SIKLNZKXSA-N
MW442.42 g/mol
LogP2.68
Rot. Bonds11

About (2R,3S)-2-[3-(4-hydroxyphenyl)prop-2-enoxy]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]pentanedioic acid

(2R,3S)-2-[3-(4-hydroxyphenyl)prop-2-enoxy]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]pentanedioic acid (PubChem CID 123141716) has the molecular formula C23H22O9 and a molecular weight of 442.42 g/mol. Its IUPAC name is (2R,3S)-2-[3-(4-hydroxyphenyl)prop-2-enoxy]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]pentanedioic acid.

Molecular Properties

Compound Name(2R,3S)-2-[3-(4-hydroxyphenyl)prop-2-enoxy]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]pentanedioic acid
PubChem CID123141716
Molecular FormulaC23H22O9
Molecular Weight442.42 g/mol
Exact Mass442.13
IUPAC Name(2R,3S)-2-[3-(4-hydroxyphenyl)prop-2-enoxy]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]pentanedioic acid
SMILESO=C(O)C[C@H](OC(=O)C=Cc1ccc(O)cc1)[C@@H](OCC=Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C23H22O9/c24-17-8-3-15(4-9-17)2-1-13-31-22(23(29)30)19(14-20(26)27)32-21(28)12-7-16-5-10-18(25)11-6-16/h1-12,19,22,24-25H,13-14H2,(H,26,27)(H,29,30)/t19-,22+/m0/s1
InChIKeyPKIQCZAFTIWYBN-SIKLNZKXSA-N
XLogP2.68
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3S)-2-[3-(4-hydroxyphenyl)prop-2-enoxy]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]pentanedioic 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

(2S,3S)-2-acetyloxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid
CID 162919789
2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyacetic acid
CID 101219702
(2R)-2,3-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy]propanoic acid
CID 143525430
(1R,2S)-1-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propane-1,2,3-tricarboxylic acid
CID 162889953
(1R,2S)-1-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropane-1,2,3-tricarboxylic acid
CID 163194056
[(7R)-1,16-dihydroxyhexadecan-7-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163195616
3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 85318213
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
(2S,3S)-3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxycarbonylpentanedioic acid
CID 38360108
tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
CID 153328544
4-[3-[3-(4-hydroxyphenyl)prop-2-enoxy]prop-1-enyl]phenol
CID 57222494
hydroxymethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 134285367

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[3-(4-hydroxyphenyl)prop-2-enoxy]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]pentanedioic acid?
The IUPAC name of (2R,3S)-2-[3-(4-hydroxyphenyl)prop-2-enoxy]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]pentanedioic acid (CID 123141716) is (2R,3S)-2-[3-(4-hydroxyphenyl)prop-2-enoxy]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]pentanedioic acid.
What is the SMILES notation for (2R,3S)-2-[3-(4-hydroxyphenyl)prop-2-enoxy]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]pentanedioic acid?
The canonical SMILES for (2R,3S)-2-[3-(4-hydroxyphenyl)prop-2-enoxy]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]pentanedioic acid is O=C(O)C[C@H](OC(=O)C=Cc1ccc(O)cc1)[C@@H](OCC=Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2R,3S)-2-[3-(4-hydroxyphenyl)prop-2-enoxy]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]pentanedioic acid?
The InChIKey is PKIQCZAFTIWYBN-SIKLNZKXSA-N. The full InChI is InChI=1S/C23H22O9/c24-17-8-3-15(4-9-17)2-1-13-31-22(23(29)30)19(14-20(26)27)32-21(28)12-7-16-5-10-18(25)11-6-16/h1-12,19,22,24-25H,13-14H2,(H,26,27)(H,29,30)/t19-,22+/m0/s1.
What are the key properties of (2R,3S)-2-[3-(4-hydroxyphenyl)prop-2-enoxy]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]pentanedioic acid?
(2R,3S)-2-[3-(4-hydroxyphenyl)prop-2-enoxy]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]pentanedioic acid has a molecular weight of 442.42 g/mol, XLogP of 2.68, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[3-(4-hydroxyphenyl)prop-2-enoxy]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]pentanedioic acid is sourced from PubChem (CID 123141716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).