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

C29H36O12 — CID 86305888

IUPAC[4-[(E)-2-[3,5-bis[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy]phenyl]ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
SMILESCC(CO)(CO)C(=O)Oc1ccc(/C=C/c2cc(OC(=O)C(C)(CO)CO)cc(OC(=O)C(C)(CO)CO)c2)cc1
InChIInChI=1S/C29H36O12/c1-27(13-30,14-31)24(36)39-21-8-6-19(7-9-21)4-5-20-10-22(40-25(37)28(2,15-32)16-33)12-23(11-20)41-26(38)29(3,17-34)18-35/h4-12,30-35H,13-18H2,1-3H3/b5-4+
InChIKeyYXUDFJZSMAOOSF-SNAWJCMRSA-N
MW576.60 g/mol
LogP0.55
Rot. Bonds14

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

[4-[(E)-2-[3,5-bis[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy]phenyl]ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (PubChem CID 86305888) has the molecular formula C29H36O12 and a molecular weight of 576.60 g/mol. Its IUPAC name is [4-[(E)-2-[3,5-bis[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy]phenyl]ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.

Molecular Properties

Compound Name[4-[(E)-2-[3,5-bis[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy]phenyl]ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
PubChem CID86305888
Molecular FormulaC29H36O12
Molecular Weight576.60 g/mol
Exact Mass576.22
IUPAC Name[4-[(E)-2-[3,5-bis[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy]phenyl]ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
SMILESCC(CO)(CO)C(=O)Oc1ccc(/C=C/c2cc(OC(=O)C(C)(CO)CO)cc(OC(=O)C(C)(CO)CO)c2)cc1
InChIInChI=1S/C29H36O12/c1-27(13-30,14-31)24(36)39-21-8-6-19(7-9-21)4-5-20-10-22(40-25(37)28(2,15-32)16-33)12-23(11-20)41-26(38)29(3,17-34)18-35/h4-12,30-35H,13-18H2,1-3H3/b5-4+
InChIKeyYXUDFJZSMAOOSF-SNAWJCMRSA-N
XLogP0.55
TPSA200.28 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500576.60
LogP ≤ 50.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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-diacetyloxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 86305893
[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 86305889
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91744795
[4-[(E)-2-(3-acetyloxy-5-methoxyphenyl)ethenyl]phenyl] acetate
CID 155042421
[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbamate
CID 174666755
[4-[(E)-2-(3-acetyloxy-5-methylphenyl)ethenyl]phenyl] acetate
CID 59301729
4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid
CID 159057426
[3-[4-[2-[4-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyphenyl]propan-2-yl]phenoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 88981222
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-aminoacetate;hydrochloride
CID 46190957
[4-[(E)-2-[3,5-bis(methoxymethoxy)phenyl]ethenyl]phenyl] acetate
CID 6918862
[3-[(3R)-3-butanoyloxybutanoyl]oxy-5-[(E)-2-(4-butanoyloxyphenyl)ethenyl]phenyl] (3R)-3-butanoyloxybutanoate
CID 154952489
[4-[2-(3-decanoyloxy-5-hydroxyphenyl)ethenyl]phenyl] decanoate
CID 68910734

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[3,5-bis[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy]phenyl]ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
The IUPAC name of [4-[(E)-2-[3,5-bis[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy]phenyl]ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (CID 86305888) is [4-[(E)-2-[3,5-bis[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy]phenyl]ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.
What is the SMILES notation for [4-[(E)-2-[3,5-bis[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy]phenyl]ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
The canonical SMILES for [4-[(E)-2-[3,5-bis[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy]phenyl]ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is CC(CO)(CO)C(=O)Oc1ccc(/C=C/c2cc(OC(=O)C(C)(CO)CO)cc(OC(=O)C(C)(CO)CO)c2)cc1.
What is the InChIKey of [4-[(E)-2-[3,5-bis[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy]phenyl]ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
The InChIKey is YXUDFJZSMAOOSF-SNAWJCMRSA-N. The full InChI is InChI=1S/C29H36O12/c1-27(13-30,14-31)24(36)39-21-8-6-19(7-9-21)4-5-20-10-22(40-25(37)28(2,15-32)16-33)12-23(11-20)41-26(38)29(3,17-34)18-35/h4-12,30-35H,13-18H2,1-3H3/b5-4+.
What are the key properties of [4-[(E)-2-[3,5-bis[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy]phenyl]ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
[4-[(E)-2-[3,5-bis[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy]phenyl]ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate has a molecular weight of 576.60 g/mol, XLogP of 0.55, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[3,5-bis[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy]phenyl]ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is sourced from PubChem (CID 86305888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).