[3-[2-(4-hydroxyphenyl)ethenyl]-5-(3,4,5-trihydroxybenzoyl)oxyphenyl] 3,4,5-trihydroxybenzoate

C28H20O11 — CID 85130163

IUPAC[3-[2-(4-hydroxyphenyl)ethenyl]-5-(3,4,5-trihydroxybenzoyl)oxyphenyl] 3,4,5-trihydroxybenzoate
SMILESO=C(Oc1cc(C=Cc2ccc(O)cc2)cc(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C28H20O11/c29-18-5-3-14(4-6-18)1-2-15-7-19(38-27(36)16-9-21(30)25(34)22(31)10-16)13-20(8-15)39-28(37)17-11-23(32)26(35)24(33)12-17/h1-13,29-35H
InChIKeyMQCYNKJMVXBXQV-UHFFFAOYSA-N
MW532.46 g/mol
LogP4.23
Rot. Bonds6

About [3-[2-(4-hydroxyphenyl)ethenyl]-5-(3,4,5-trihydroxybenzoyl)oxyphenyl] 3,4,5-trihydroxybenzoate

[3-[2-(4-hydroxyphenyl)ethenyl]-5-(3,4,5-trihydroxybenzoyl)oxyphenyl] 3,4,5-trihydroxybenzoate (PubChem CID 85130163) has the molecular formula C28H20O11 and a molecular weight of 532.46 g/mol. Its IUPAC name is [3-[2-(4-hydroxyphenyl)ethenyl]-5-(3,4,5-trihydroxybenzoyl)oxyphenyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[3-[2-(4-hydroxyphenyl)ethenyl]-5-(3,4,5-trihydroxybenzoyl)oxyphenyl] 3,4,5-trihydroxybenzoate
PubChem CID85130163
Molecular FormulaC28H20O11
Molecular Weight532.46 g/mol
Exact Mass532.10
IUPAC Name[3-[2-(4-hydroxyphenyl)ethenyl]-5-(3,4,5-trihydroxybenzoyl)oxyphenyl] 3,4,5-trihydroxybenzoate
SMILESO=C(Oc1cc(C=Cc2ccc(O)cc2)cc(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C28H20O11/c29-18-5-3-14(4-6-18)1-2-15-7-19(38-27(36)16-9-21(30)25(34)22(31)10-16)13-20(8-15)39-28(37)17-11-23(32)26(35)24(33)12-17/h1-13,29-35H
InChIKeyMQCYNKJMVXBXQV-UHFFFAOYSA-N
XLogP4.23
TPSA194.21 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500532.46
LogP ≤ 54.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxybenzoate
CID 76698688
[6-(3,4,5-trihydroxybenzoyl)oxynaphthalen-2-yl] 3,4,5-trihydroxybenzoate
CID 25157655
[3-hydroxy-5-[(E)-2-phenylethenyl]phenyl] benzoate
CID 15940306
[3-(2-acetyloxybenzoyl)oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-acetyloxybenzoate
CID 118227225
[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 86305889
[5-[5-[3-[3-[3-[3-[3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate
CID 159531570
5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;methane
CID 74438837
(3-chlorophenyl) 3,4,5-trihydroxybenzoate
CID 88595944
[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 67248535
O-silyl resveratrol
CID 171364243
4-[(E)-2-[3,5-bis(prop-2-enoxy)phenyl]ethenyl]phenol
CID 174686350
phosphane;(3,4,5-trifluorophenyl) 4-hydroxybenzoate
CID 159509262

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-hydroxyphenyl)ethenyl]-5-(3,4,5-trihydroxybenzoyl)oxyphenyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [3-[2-(4-hydroxyphenyl)ethenyl]-5-(3,4,5-trihydroxybenzoyl)oxyphenyl] 3,4,5-trihydroxybenzoate (CID 85130163) is [3-[2-(4-hydroxyphenyl)ethenyl]-5-(3,4,5-trihydroxybenzoyl)oxyphenyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [3-[2-(4-hydroxyphenyl)ethenyl]-5-(3,4,5-trihydroxybenzoyl)oxyphenyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [3-[2-(4-hydroxyphenyl)ethenyl]-5-(3,4,5-trihydroxybenzoyl)oxyphenyl] 3,4,5-trihydroxybenzoate is O=C(Oc1cc(C=Cc2ccc(O)cc2)cc(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [3-[2-(4-hydroxyphenyl)ethenyl]-5-(3,4,5-trihydroxybenzoyl)oxyphenyl] 3,4,5-trihydroxybenzoate?
The InChIKey is MQCYNKJMVXBXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20O11/c29-18-5-3-14(4-6-18)1-2-15-7-19(38-27(36)16-9-21(30)25(34)22(31)10-16)13-20(8-15)39-28(37)17-11-23(32)26(35)24(33)12-17/h1-13,29-35H.
What are the key properties of [3-[2-(4-hydroxyphenyl)ethenyl]-5-(3,4,5-trihydroxybenzoyl)oxyphenyl] 3,4,5-trihydroxybenzoate?
[3-[2-(4-hydroxyphenyl)ethenyl]-5-(3,4,5-trihydroxybenzoyl)oxyphenyl] 3,4,5-trihydroxybenzoate has a molecular weight of 532.46 g/mol, XLogP of 4.23, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-hydroxyphenyl)ethenyl]-5-(3,4,5-trihydroxybenzoyl)oxyphenyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 85130163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).