[4-acetyloxy-2-(acetyloxymethyl)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

C43H36O17 — CID 131750881

IUPAC[4-acetyloxy-2-(acetyloxymethyl)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCC(=O)OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(OC(=O)/C=C\c2ccc(O)cc2)C(OC(C)=O)C1OC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C43H36O17/c1-22(44)54-21-33-39(58-34(51)17-7-24-3-11-27(46)12-4-24)41(55-23(2)45)42(59-35(52)18-8-25-5-13-28(47)14-6-25)43(57-33)60-40-37(53)36-31(50)19-30(49)20-32(36)56-38(40)26-9-15-29(48)16-10-26/h3-20,33,39,41-43,46-50H,21H2,1-2H3/b17-7+,18-8-
InChIKeyCVBQXRRJAJMJSI-UEBQKXMZSA-N
MW824.74 g/mol
LogP4.84
Rot. Bonds12

About [4-acetyloxy-2-(acetyloxymethyl)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

[4-acetyloxy-2-(acetyloxymethyl)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 131750881) has the molecular formula C43H36O17 and a molecular weight of 824.74 g/mol. Its IUPAC name is [4-acetyloxy-2-(acetyloxymethyl)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-acetyloxy-2-(acetyloxymethyl)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID131750881
Molecular FormulaC43H36O17
Molecular Weight824.74 g/mol
Exact Mass824.20
IUPAC Name[4-acetyloxy-2-(acetyloxymethyl)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCC(=O)OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(OC(=O)/C=C\c2ccc(O)cc2)C(OC(C)=O)C1OC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C43H36O17/c1-22(44)54-21-33-39(58-34(51)17-7-24-3-11-27(46)12-4-24)41(55-23(2)45)42(59-35(52)18-8-25-5-13-28(47)14-6-25)43(57-33)60-40-37(53)36-31(50)19-30(49)20-32(36)56-38(40)26-9-15-29(48)16-10-26/h3-20,33,39,41-43,46-50H,21H2,1-2H3/b17-7+,18-8-
InChIKeyCVBQXRRJAJMJSI-UEBQKXMZSA-N
XLogP4.84
TPSA255.02 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.74
LogP ≤ 54.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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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Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-2-(acetyloxymethyl)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [4-acetyloxy-2-(acetyloxymethyl)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 131750881) is [4-acetyloxy-2-(acetyloxymethyl)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-acetyloxy-2-(acetyloxymethyl)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [4-acetyloxy-2-(acetyloxymethyl)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is CC(=O)OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(OC(=O)/C=C\c2ccc(O)cc2)C(OC(C)=O)C1OC(=O)/C=C/c1ccc(O)cc1.
What is the InChIKey of [4-acetyloxy-2-(acetyloxymethyl)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is CVBQXRRJAJMJSI-UEBQKXMZSA-N. The full InChI is InChI=1S/C43H36O17/c1-22(44)54-21-33-39(58-34(51)17-7-24-3-11-27(46)12-4-24)41(55-23(2)45)42(59-35(52)18-8-25-5-13-28(47)14-6-25)43(57-33)60-40-37(53)36-31(50)19-30(49)20-32(36)56-38(40)26-9-15-29(48)16-10-26/h3-20,33,39,41-43,46-50H,21H2,1-2H3/b17-7+,18-8-.
What are the key properties of [4-acetyloxy-2-(acetyloxymethyl)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
[4-acetyloxy-2-(acetyloxymethyl)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 824.74 g/mol, XLogP of 4.84, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-2-(acetyloxymethyl)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 131750881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).