[(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

C39H32O15 — CID 162924383

IUPAC[(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
SMILESC[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)C=Cc2ccc(O)cc2)[C@H]1OC(=O)C=Cc1ccc(O)cc1
InChIInChI=1S/C39H32O15/c1-19-35(52-30(46)14-6-20-2-9-23(40)10-3-20)38(53-31(47)15-7-21-4-11-24(41)12-5-21)34(49)39(50-19)54-37-33(48)32-28(45)17-25(42)18-29(32)51-36(37)22-8-13-26(43)27(44)16-22/h2-19,34-35,38-45,49H,1H3/t19-,34+,35-,38-,39-/m0/s1
InChIKeyVIRFRWFMTVPWDV-PZQZIUIDSA-N
MW740.67 g/mol
LogP4.43
Rot. Bonds9

About [(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

[(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 (PubChem CID 162924383) has the molecular formula C39H32O15 and a molecular weight of 740.67 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162924383
Molecular FormulaC39H32O15
Molecular Weight740.67 g/mol
Exact Mass740.17
IUPAC Name[(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
SMILESC[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)C=Cc2ccc(O)cc2)[C@H]1OC(=O)C=Cc1ccc(O)cc1
InChIInChI=1S/C39H32O15/c1-19-35(52-30(46)14-6-20-2-9-23(40)10-3-20)38(53-31(47)15-7-21-4-11-24(41)12-5-21)34(49)39(50-19)54-37-33(48)32-28(45)17-25(42)18-29(32)51-36(37)22-8-13-26(43)27(44)16-22/h2-19,34-35,38-45,49H,1H3/t19-,34+,35-,38-,39-/m0/s1
InChIKeyVIRFRWFMTVPWDV-PZQZIUIDSA-N
XLogP4.43
TPSA242.88 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.67
LogP ≤ 54.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[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,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,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
[(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
[(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
[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 75251374
[(2S,3R,4S,5S,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 124903524
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)C=Cc2ccc(O)cc2)[C@H]1OC(=O)C=Cc1ccc(O)cc1.
What is the InChIKey of [(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?
The InChIKey is VIRFRWFMTVPWDV-PZQZIUIDSA-N. The full InChI is InChI=1S/C39H32O15/c1-19-35(52-30(46)14-6-20-2-9-23(40)10-3-20)38(53-31(47)15-7-21-4-11-24(41)12-5-21)34(49)39(50-19)54-37-33(48)32-28(45)17-25(42)18-29(32)51-36(37)22-8-13-26(43)27(44)16-22/h2-19,34-35,38-45,49H,1H3/t19-,34+,35-,38-,39-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 740.67 g/mol, XLogP of 4.43, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162924383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).