(E)-2-[[4-[(E)-2-carboxy-3-(4-hydroxyphenyl)prop-2-enyl]-2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)oxolan-3-yl]methyl]-3-(4-hydroxyphenyl)prop-2-enoic acid

C40H40O13 — CID 150171347

IUPAC(E)-2-[[4-[(E)-2-carboxy-3-(4-hydroxyphenyl)prop-2-enyl]-2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)oxolan-3-yl]methyl]-3-(4-hydroxyphenyl)prop-2-enoic acid
SMILESCOc1cc(C2OC(c3cc(OC)c(O)c(OC)c3)C(C/C(=C\c3ccc(O)cc3)C(=O)O)C2C/C(=C\c2ccc(O)cc2)C(=O)O)cc(OC)c1O
InChIInChI=1S/C40H40O13/c1-49-31-17-23(18-32(50-2)35(31)43)37-29(15-25(39(45)46)13-21-5-9-27(41)10-6-21)30(16-26(40(47)48)14-22-7-11-28(42)12-8-22)38(53-37)24-19-33(51-3)36(44)34(20-24)52-4/h5-14,17-20,29-30,37-38,41-44H,15-16H2,1-4H3,(H,45,46)(H,47,48)/b25-13+,26-14+
InChIKeyFJMOBGARFDDANP-BKHCZYBLSA-N
MW728.75 g/mol
LogP6.70
Rot. Bonds14

About (E)-2-[[4-[(E)-2-carboxy-3-(4-hydroxyphenyl)prop-2-enyl]-2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)oxolan-3-yl]methyl]-3-(4-hydroxyphenyl)prop-2-enoic acid

(E)-2-[[4-[(E)-2-carboxy-3-(4-hydroxyphenyl)prop-2-enyl]-2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)oxolan-3-yl]methyl]-3-(4-hydroxyphenyl)prop-2-enoic acid (PubChem CID 150171347) has the molecular formula C40H40O13 and a molecular weight of 728.75 g/mol. Its IUPAC name is (E)-2-[[4-[(E)-2-carboxy-3-(4-hydroxyphenyl)prop-2-enyl]-2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)oxolan-3-yl]methyl]-3-(4-hydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[[4-[(E)-2-carboxy-3-(4-hydroxyphenyl)prop-2-enyl]-2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)oxolan-3-yl]methyl]-3-(4-hydroxyphenyl)prop-2-enoic acid
PubChem CID150171347
Molecular FormulaC40H40O13
Molecular Weight728.75 g/mol
Exact Mass728.25
IUPAC Name(E)-2-[[4-[(E)-2-carboxy-3-(4-hydroxyphenyl)prop-2-enyl]-2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)oxolan-3-yl]methyl]-3-(4-hydroxyphenyl)prop-2-enoic acid
SMILESCOc1cc(C2OC(c3cc(OC)c(O)c(OC)c3)C(C/C(=C\c3ccc(O)cc3)C(=O)O)C2C/C(=C\c2ccc(O)cc2)C(=O)O)cc(OC)c1O
InChIInChI=1S/C40H40O13/c1-49-31-17-23(18-32(50-2)35(31)43)37-29(15-25(39(45)46)13-21-5-9-27(41)10-6-21)30(16-26(40(47)48)14-22-7-11-28(42)12-8-22)38(53-37)24-19-33(51-3)36(44)34(20-24)52-4/h5-14,17-20,29-30,37-38,41-44H,15-16H2,1-4H3,(H,45,46)(H,47,48)/b25-13+,26-14+
InChIKeyFJMOBGARFDDANP-BKHCZYBLSA-N
XLogP6.70
TPSA201.67 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500728.75
LogP ≤ 56.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (E)-2-[[4-[(E)-2-carboxy-3-(4-hydroxyphenyl)prop-2-enyl]-2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)oxolan-3-yl]methyl]-3-(4-hydroxyphenyl)prop-2-enoic 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

[2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-3-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 142740984
[4-[5-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-3,4-bis(hydroxymethyl)oxolan-2-yl]-2-methoxyphenyl] 4-hydroxybenzoate
CID 138990084
4-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]pentanoic acid
CID 175346635
[(E)-3-[(2S,3R)-3-[(4-hydroxybenzoyl)oxymethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] 4-hydroxybenzoate
CID 46938439
3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
CID 162953889
4-[(2S,3R,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol
CID 163044948
4-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol
CID 131751451
3-(4-hydroxy-3-methoxyphenyl)oxirane-2-carboxylic acid
CID 131832014
5-[(E)-2-[(2S,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]benzene-1,3-diol
CID 11070428
2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoic acid
CID 90970881
(4-hydroxy-3,5-dimethoxyphenyl)-[(3S,4S,5R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone
CID 102199106
(Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid
CID 83950818

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[4-[(E)-2-carboxy-3-(4-hydroxyphenyl)prop-2-enyl]-2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)oxolan-3-yl]methyl]-3-(4-hydroxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-[[4-[(E)-2-carboxy-3-(4-hydroxyphenyl)prop-2-enyl]-2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)oxolan-3-yl]methyl]-3-(4-hydroxyphenyl)prop-2-enoic acid (CID 150171347) is (E)-2-[[4-[(E)-2-carboxy-3-(4-hydroxyphenyl)prop-2-enyl]-2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)oxolan-3-yl]methyl]-3-(4-hydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-[[4-[(E)-2-carboxy-3-(4-hydroxyphenyl)prop-2-enyl]-2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)oxolan-3-yl]methyl]-3-(4-hydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-[[4-[(E)-2-carboxy-3-(4-hydroxyphenyl)prop-2-enyl]-2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)oxolan-3-yl]methyl]-3-(4-hydroxyphenyl)prop-2-enoic acid is COc1cc(C2OC(c3cc(OC)c(O)c(OC)c3)C(C/C(=C\c3ccc(O)cc3)C(=O)O)C2C/C(=C\c2ccc(O)cc2)C(=O)O)cc(OC)c1O.
What is the InChIKey of (E)-2-[[4-[(E)-2-carboxy-3-(4-hydroxyphenyl)prop-2-enyl]-2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)oxolan-3-yl]methyl]-3-(4-hydroxyphenyl)prop-2-enoic acid?
The InChIKey is FJMOBGARFDDANP-BKHCZYBLSA-N. The full InChI is InChI=1S/C40H40O13/c1-49-31-17-23(18-32(50-2)35(31)43)37-29(15-25(39(45)46)13-21-5-9-27(41)10-6-21)30(16-26(40(47)48)14-22-7-11-28(42)12-8-22)38(53-37)24-19-33(51-3)36(44)34(20-24)52-4/h5-14,17-20,29-30,37-38,41-44H,15-16H2,1-4H3,(H,45,46)(H,47,48)/b25-13+,26-14+.
What are the key properties of (E)-2-[[4-[(E)-2-carboxy-3-(4-hydroxyphenyl)prop-2-enyl]-2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)oxolan-3-yl]methyl]-3-(4-hydroxyphenyl)prop-2-enoic acid?
(E)-2-[[4-[(E)-2-carboxy-3-(4-hydroxyphenyl)prop-2-enyl]-2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)oxolan-3-yl]methyl]-3-(4-hydroxyphenyl)prop-2-enoic acid has a molecular weight of 728.75 g/mol, XLogP of 6.70, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[4-[(E)-2-carboxy-3-(4-hydroxyphenyl)prop-2-enyl]-2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)oxolan-3-yl]methyl]-3-(4-hydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 150171347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).