[(2S,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate

C40H34O14 — CID 155565413

IUPAC[(2S,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCOc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](OC(=O)/C=C\c3ccc(O)cc3)[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)cc2)cc1
InChIInChI=1S/C40H34O14/c1-21-36(52-31(45)17-7-22-3-11-25(41)12-4-22)35(48)39(53-32(46)18-8-23-5-13-26(42)14-6-23)40(50-21)54-38-34(47)33-29(44)19-27(43)20-30(33)51-37(38)24-9-15-28(49-2)16-10-24/h3-21,35-36,39-44,48H,1-2H3/b17-7-,18-8+/t21-,35+,36-,39+,40-/m0/s1
InChIKeyFSJKWOXNSZKWAF-IFUCBQKASA-N
MW738.70 g/mol
LogP5.03
Rot. Bonds10

About [(2S,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate

[(2S,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 155565413) has the molecular formula C40H34O14 and a molecular weight of 738.70 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID155565413
Molecular FormulaC40H34O14
Molecular Weight738.70 g/mol
Exact Mass738.19
IUPAC Name[(2S,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCOc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](OC(=O)/C=C\c3ccc(O)cc3)[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)cc2)cc1
InChIInChI=1S/C40H34O14/c1-21-36(52-31(45)17-7-22-3-11-25(41)12-4-22)35(48)39(53-32(46)18-8-23-5-13-26(42)14-6-23)40(50-21)54-38-34(47)33-29(44)19-27(43)20-30(33)51-37(38)24-9-15-28(49-2)16-10-24/h3-21,35-36,39-44,48H,1-2H3/b17-7-,18-8+/t21-,35+,36-,39+,40-/m0/s1
InChIKeyFSJKWOXNSZKWAF-IFUCBQKASA-N
XLogP5.03
TPSA211.65 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.70
LogP ≤ 55.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [(2S,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate (CID 155565413) is [(2S,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate is COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](OC(=O)/C=C\c3ccc(O)cc3)[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)cc2)cc1.
What is the InChIKey of [(2S,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is FSJKWOXNSZKWAF-IFUCBQKASA-N. The full InChI is InChI=1S/C40H34O14/c1-21-36(52-31(45)17-7-22-3-11-25(41)12-4-22)35(48)39(53-32(46)18-8-23-5-13-26(42)14-6-23)40(50-21)54-38-34(47)33-29(44)19-27(43)20-30(33)51-37(38)24-9-15-28(49-2)16-10-24/h3-21,35-36,39-44,48H,1-2H3/b17-7-,18-8+/t21-,35+,36-,39+,40-/m0/s1.
What are the key properties of [(2S,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate?
[(2S,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 738.70 g/mol, XLogP of 5.03, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 155565413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).