[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

C24H28O9 — CID 86305889

IUPAC[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
SMILESCC(CO)(CO)C(=O)Oc1cc(/C=C/c2ccc(O)cc2)cc(OC(=O)C(C)(CO)CO)c1
InChIInChI=1S/C24H28O9/c1-23(12-25,13-26)21(30)32-19-9-17(4-3-16-5-7-18(29)8-6-16)10-20(11-19)33-22(31)24(2,14-27)15-28/h3-11,25-29H,12-15H2,1-2H3/b4-3+
InChIKeyJBPXUXINPFSHJR-ONEGZZNKSA-N
MW460.48 g/mol
LogP1.36
Rot. Bonds10

About [3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (PubChem CID 86305889) has the molecular formula C24H28O9 and a molecular weight of 460.48 g/mol. Its IUPAC name is [3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.

Molecular Properties

Compound Name[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
PubChem CID86305889
Molecular FormulaC24H28O9
Molecular Weight460.48 g/mol
Exact Mass460.17
IUPAC Name[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
SMILESCC(CO)(CO)C(=O)Oc1cc(/C=C/c2ccc(O)cc2)cc(OC(=O)C(C)(CO)CO)c1
InChIInChI=1S/C24H28O9/c1-23(12-25,13-26)21(30)32-19-9-17(4-3-16-5-7-18(29)8-6-16)10-20(11-19)33-22(31)24(2,14-27)15-28/h3-11,25-29H,12-15H2,1-2H3/b4-3+
InChIKeyJBPXUXINPFSHJR-ONEGZZNKSA-N
XLogP1.36
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 51.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-2-[3,5-bis[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy]phenyl]ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 86305888
[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 86305893
[3-[2-(4-hydroxyphenyl)ethenyl]-5-(3,4,5-trihydroxybenzoyl)oxyphenyl] 3,4,5-trihydroxybenzoate
CID 85130163
[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxybenzoate
CID 76698688
[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 67248535
4-[2-[3,5-bis(methoxymethoxy)phenyl]ethenyl]phenol
CID 142671127
[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 24780076
[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] docosa-4,7,10,13,16,19-hexaenoate
CID 123762304
[3-(2-acetyloxybenzoyl)oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-acetyloxybenzoate
CID 118227225
3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-propoxyphenol
CID 57478513
O-silyl resveratrol
CID 171364243
4-[(E)-2-[3,5-bis(prop-2-enoxy)phenyl]ethenyl]phenol
CID 174686350

Frequently Asked Questions

What is the IUPAC name of [3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
The IUPAC name of [3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (CID 86305889) is [3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.
What is the SMILES notation for [3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
The canonical SMILES for [3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is CC(CO)(CO)C(=O)Oc1cc(/C=C/c2ccc(O)cc2)cc(OC(=O)C(C)(CO)CO)c1.
What is the InChIKey of [3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
The InChIKey is JBPXUXINPFSHJR-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H28O9/c1-23(12-25,13-26)21(30)32-19-9-17(4-3-16-5-7-18(29)8-6-16)10-20(11-19)33-22(31)24(2,14-27)15-28/h3-11,25-29H,12-15H2,1-2H3/b4-3+.
What are the key properties of [3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate has a molecular weight of 460.48 g/mol, XLogP of 1.36, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is sourced from PubChem (CID 86305889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).