[(2R,3R,4R,5S,6S)-2-[2-[2,4-dihydroxy-6-[(4-hydroxyphenyl)methoxy]phenyl]-2-oxoethoxy]-5-hydroxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate

C39H36O14 — CID 46879025

IUPAC[(2R,3R,4R,5S,6S)-2-[2-[2,4-dihydroxy-6-[(4-hydroxyphenyl)methoxy]phenyl]-2-oxoethoxy]-5-hydroxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESC[C@@H]1O[C@@H](OCC(=O)c2c(O)cc(O)cc2OCc2ccc(O)cc2)[C@H](OC(=O)/C=C\c2ccc(O)cc2)[C@H](OC(=O)/C=C\c2ccc(O)cc2)[C@H]1O
InChIInChI=1S/C39H36O14/c1-22-36(48)37(52-33(46)16-8-23-2-10-26(40)11-3-23)38(53-34(47)17-9-24-4-12-27(41)13-5-24)39(51-22)50-21-31(45)35-30(44)18-29(43)19-32(35)49-20-25-6-14-28(42)15-7-25/h2-19,22,36-44,48H,20-21H2,1H3/b16-8-,17-9-/t22-,36-,37+,38+,39+/m0/s1
InChIKeyQXUNGRHXORFDRJ-XRSFSJJUSA-N
MW728.70 g/mol
LogP4.35
Rot. Bonds13

About [(2R,3R,4R,5S,6S)-2-[2-[2,4-dihydroxy-6-[(4-hydroxyphenyl)methoxy]phenyl]-2-oxoethoxy]-5-hydroxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate

[(2R,3R,4R,5S,6S)-2-[2-[2,4-dihydroxy-6-[(4-hydroxyphenyl)methoxy]phenyl]-2-oxoethoxy]-5-hydroxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 46879025) has the molecular formula C39H36O14 and a molecular weight of 728.70 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-2-[2-[2,4-dihydroxy-6-[(4-hydroxyphenyl)methoxy]phenyl]-2-oxoethoxy]-5-hydroxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-2-[2-[2,4-dihydroxy-6-[(4-hydroxyphenyl)methoxy]phenyl]-2-oxoethoxy]-5-hydroxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID46879025
Molecular FormulaC39H36O14
Molecular Weight728.70 g/mol
Exact Mass728.21
IUPAC Name[(2R,3R,4R,5S,6S)-2-[2-[2,4-dihydroxy-6-[(4-hydroxyphenyl)methoxy]phenyl]-2-oxoethoxy]-5-hydroxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESC[C@@H]1O[C@@H](OCC(=O)c2c(O)cc(O)cc2OCc2ccc(O)cc2)[C@H](OC(=O)/C=C\c2ccc(O)cc2)[C@H](OC(=O)/C=C\c2ccc(O)cc2)[C@H]1O
InChIInChI=1S/C39H36O14/c1-22-36(48)37(52-33(46)16-8-23-2-10-26(40)11-3-23)38(53-34(47)17-9-24-4-12-27(41)13-5-24)39(51-22)50-21-31(45)35-30(44)18-29(43)19-32(35)49-20-25-6-14-28(42)15-7-25/h2-19,22,36-44,48H,20-21H2,1H3/b16-8-,17-9-/t22-,36-,37+,38+,39+/m0/s1
InChIKeyQXUNGRHXORFDRJ-XRSFSJJUSA-N
XLogP4.35
TPSA218.74 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.70
LogP ≤ 54.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S,6S)-2-[2-[2,4-dihydroxy-6-[(4-hydroxyphenyl)methoxy]phenyl]-2-oxoethoxy]-5-hydroxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[(2R,3R,4R,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 22524158
[(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
CID 44613032
[(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163186508
[4-acetyloxy-2-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-5-hydroxy-6-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 85356172
[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-2-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 163080499
[(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 10077468
[(2S,3R,4R,5S,6S)-2-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 11734548
[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162911845
[5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162973754
[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 156602915
[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 163018537
[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 163018536

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-2-[2-[2,4-dihydroxy-6-[(4-hydroxyphenyl)methoxy]phenyl]-2-oxoethoxy]-5-hydroxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [(2R,3R,4R,5S,6S)-2-[2-[2,4-dihydroxy-6-[(4-hydroxyphenyl)methoxy]phenyl]-2-oxoethoxy]-5-hydroxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate (CID 46879025) is [(2R,3R,4R,5S,6S)-2-[2-[2,4-dihydroxy-6-[(4-hydroxyphenyl)methoxy]phenyl]-2-oxoethoxy]-5-hydroxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-2-[2-[2,4-dihydroxy-6-[(4-hydroxyphenyl)methoxy]phenyl]-2-oxoethoxy]-5-hydroxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-2-[2-[2,4-dihydroxy-6-[(4-hydroxyphenyl)methoxy]phenyl]-2-oxoethoxy]-5-hydroxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate is C[C@@H]1O[C@@H](OCC(=O)c2c(O)cc(O)cc2OCc2ccc(O)cc2)[C@H](OC(=O)/C=C\c2ccc(O)cc2)[C@H](OC(=O)/C=C\c2ccc(O)cc2)[C@H]1O.
What is the InChIKey of [(2R,3R,4R,5S,6S)-2-[2-[2,4-dihydroxy-6-[(4-hydroxyphenyl)methoxy]phenyl]-2-oxoethoxy]-5-hydroxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is QXUNGRHXORFDRJ-XRSFSJJUSA-N. The full InChI is InChI=1S/C39H36O14/c1-22-36(48)37(52-33(46)16-8-23-2-10-26(40)11-3-23)38(53-34(47)17-9-24-4-12-27(41)13-5-24)39(51-22)50-21-31(45)35-30(44)18-29(43)19-32(35)49-20-25-6-14-28(42)15-7-25/h2-19,22,36-44,48H,20-21H2,1H3/b16-8-,17-9-/t22-,36-,37+,38+,39+/m0/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-2-[2-[2,4-dihydroxy-6-[(4-hydroxyphenyl)methoxy]phenyl]-2-oxoethoxy]-5-hydroxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate?
[(2R,3R,4R,5S,6S)-2-[2-[2,4-dihydroxy-6-[(4-hydroxyphenyl)methoxy]phenyl]-2-oxoethoxy]-5-hydroxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 728.70 g/mol, XLogP of 4.35, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-2-[2-[2,4-dihydroxy-6-[(4-hydroxyphenyl)methoxy]phenyl]-2-oxoethoxy]-5-hydroxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 46879025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).