[2-acetyloxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate

C24H24O9 — CID 67110798

IUPAC[2-acetyloxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC(COC(=O)C=Cc2ccc(O)cc2)OC(C)=O)ccc1O
InChIInChI=1S/C24H24O9/c1-16(25)33-20(14-31-23(28)11-6-17-3-8-19(26)9-4-17)15-32-24(29)12-7-18-5-10-21(27)22(13-18)30-2/h3-13,20,26-27H,14-15H2,1-2H3
InChIKeySSRYGMNKGHCFDE-UHFFFAOYSA-N
MW456.45 g/mol
LogP2.85
Rot. Bonds10

About [2-acetyloxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate

[2-acetyloxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 67110798) has the molecular formula C24H24O9 and a molecular weight of 456.45 g/mol. Its IUPAC name is [2-acetyloxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-acetyloxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID67110798
Molecular FormulaC24H24O9
Molecular Weight456.45 g/mol
Exact Mass456.14
IUPAC Name[2-acetyloxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC(COC(=O)C=Cc2ccc(O)cc2)OC(C)=O)ccc1O
InChIInChI=1S/C24H24O9/c1-16(25)33-20(14-31-23(28)11-6-17-3-8-19(26)9-4-17)15-32-24(29)12-7-18-5-10-21(27)22(13-18)30-2/h3-13,20,26-27H,14-15H2,1-2H3
InChIKeySSRYGMNKGHCFDE-UHFFFAOYSA-N
XLogP2.85
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 71439405
[(2R)-2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162851042
[(2S)-2,3-dimethoxypropyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162830856
(3-acetyloxy-2-hydroxypropyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 164575623
(4-hydroxy-3-methoxyphenyl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420100
2-methoxyethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 86717646
[2-acetyloxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate
CID 71619029
[1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxopentan-2-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 123194182
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2-methoxyphenol
CID 10377070
(4-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2551665

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [2-acetyloxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate (CID 67110798) is [2-acetyloxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-acetyloxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [2-acetyloxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OCC(COC(=O)C=Cc2ccc(O)cc2)OC(C)=O)ccc1O.
What is the InChIKey of [2-acetyloxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is SSRYGMNKGHCFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O9/c1-16(25)33-20(14-31-23(28)11-6-17-3-8-19(26)9-4-17)15-32-24(29)12-7-18-5-10-21(27)22(13-18)30-2/h3-13,20,26-27H,14-15H2,1-2H3.
What are the key properties of [2-acetyloxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate?
[2-acetyloxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 456.45 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 67110798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).