[1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxohenicos-12-en-2-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C41H56O10 — CID 91022941

IUPAC[1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxohenicos-12-en-2-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(OC(=O)C=Cc1ccc(O)c(OC)c1)C(CO)OC(=O)C=Cc1ccc(O)c(OC)c1
InChIInChI=1S/C41H56O10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-35(45)41(51-40(47)27-23-32-21-25-34(44)37(29-32)49-3)38(30-42)50-39(46)26-22-31-20-24-33(43)36(28-31)48-2/h11-12,20-29,38,41-44H,4-10,13-19,30H2,1-3H3
InChIKeyCCWWIYZQDXRHLI-UHFFFAOYSA-N
MW708.89 g/mol
LogP8.26
Rot. Bonds26

About [1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxohenicos-12-en-2-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxohenicos-12-en-2-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 91022941) has the molecular formula C41H56O10 and a molecular weight of 708.89 g/mol. Its IUPAC name is [1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxohenicos-12-en-2-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxohenicos-12-en-2-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID91022941
Molecular FormulaC41H56O10
Molecular Weight708.89 g/mol
Exact Mass708.39
IUPAC Name[1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxohenicos-12-en-2-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(OC(=O)C=Cc1ccc(O)c(OC)c1)C(CO)OC(=O)C=Cc1ccc(O)c(OC)c1
InChIInChI=1S/C41H56O10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-35(45)41(51-40(47)27-23-32-21-25-34(44)37(29-32)49-3)38(30-42)50-39(46)26-22-31-20-24-33(43)36(28-31)48-2/h11-12,20-29,38,41-44H,4-10,13-19,30H2,1-3H3
InChIKeyCCWWIYZQDXRHLI-UHFFFAOYSA-N
XLogP8.26
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.89
LogP ≤ 58.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxohenicos-12-en-2-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 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

[1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxopentan-2-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 123194182
2,3-dihydroxypropyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;(Z)-octadec-9-enoic acid
CID 174585441
octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5320256
icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6440080
pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163044714
nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 101186931
pentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11407056
[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 67302613
22,23,24-trihydroxy-1-(4-hydroxy-3-methoxyphenyl)tetracosa-1,12-dien-3-one
CID 123258700
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021
2,3-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]butanedioic acid
CID 46202731
[2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] pentacosanoate
CID 163029037

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxohenicos-12-en-2-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxohenicos-12-en-2-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 91022941) is [1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxohenicos-12-en-2-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxohenicos-12-en-2-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxohenicos-12-en-2-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is CCCCCCCCC=CCCCCCCCC(=O)C(OC(=O)C=Cc1ccc(O)c(OC)c1)C(CO)OC(=O)C=Cc1ccc(O)c(OC)c1.
What is the InChIKey of [1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxohenicos-12-en-2-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is CCWWIYZQDXRHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56O10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-35(45)41(51-40(47)27-23-32-21-25-34(44)37(29-32)49-3)38(30-42)50-39(46)26-22-31-20-24-33(43)36(28-31)48-2/h11-12,20-29,38,41-44H,4-10,13-19,30H2,1-3H3.
What are the key properties of [1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxohenicos-12-en-2-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
[1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxohenicos-12-en-2-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 708.89 g/mol, XLogP of 8.26, 26 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxohenicos-12-en-2-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 91022941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).