[(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

C39H32O14 — CID 163186508

IUPAC[(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
SMILESC[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)C=Cc2ccc(O)cc2)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1O
InChIInChI=1S/C39H32O14/c1-20-33(47)36(51-30(45)16-6-21-2-10-24(40)11-3-21)38(52-31(46)17-7-22-4-12-25(41)13-5-22)39(49-20)53-37-34(48)32-28(44)18-27(43)19-29(32)50-35(37)23-8-14-26(42)15-9-23/h2-20,33,36,38-44,47H,1H3/b16-6+,17-7?/t20-,33-,36+,38+,39-/m0/s1
InChIKeyHKZIBACORRUGAC-QXOUIGBESA-N
MW724.67 g/mol
LogP4.72
Rot. Bonds9

About [(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

[(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 (PubChem CID 163186508) has the molecular formula C39H32O14 and a molecular weight of 724.67 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163186508
Molecular FormulaC39H32O14
Molecular Weight724.67 g/mol
Exact Mass724.18
IUPAC Name[(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
SMILESC[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)C=Cc2ccc(O)cc2)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1O
InChIInChI=1S/C39H32O14/c1-20-33(47)36(51-30(45)16-6-21-2-10-24(40)11-3-21)38(52-31(46)17-7-22-4-12-25(41)13-5-22)39(49-20)53-37-34(48)32-28(44)18-27(43)19-29(32)50-35(37)23-8-14-26(42)15-9-23/h2-20,33,36,38-44,47H,1H3/b16-6+,17-7?/t20-,33-,36+,38+,39-/m0/s1
InChIKeyHKZIBACORRUGAC-QXOUIGBESA-N
XLogP4.72
TPSA222.65 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.67
LogP ≤ 54.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(2R,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 163038910
[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,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,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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 162924383
[(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 101175957
[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163103957
[(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3-hydroxyphenyl)prop-2-enoate
CID 163095812
[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3-hydroxyphenyl)prop-2-enoate
CID 163095811
[(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-3-yl] 4-hydroxybenzoate
CID 14484614
[(2R,3R,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162919161
[(2R,3R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-4-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163186936

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)C=Cc2ccc(O)cc2)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1O.
What is the InChIKey of [(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?
The InChIKey is HKZIBACORRUGAC-QXOUIGBESA-N. The full InChI is InChI=1S/C39H32O14/c1-20-33(47)36(51-30(45)16-6-21-2-10-24(40)11-3-21)38(52-31(46)17-7-22-4-12-25(41)13-5-22)39(49-20)53-37-34(48)32-28(44)18-27(43)19-29(32)50-35(37)23-8-14-26(42)15-9-23/h2-20,33,36,38-44,47H,1H3/b16-6+,17-7?/t20-,33-,36+,38+,39-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 724.67 g/mol, XLogP of 4.72, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163186508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).