[(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

C41H42O18 — CID 10724147

IUPAC[(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCC(=O)O[C@H]1[C@@H](O[C@]2(COC(=O)/C=C/c3ccc(O)cc3)O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@@H]2OC(=O)/C=C/c2ccc(O)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C41H42O18/c1-23(43)55-38-37(52)35(50)30(20-42)56-40(38)59-41(22-54-33(48)18-9-25-4-13-28(45)14-5-25)39(57-34(49)19-10-26-6-15-29(46)16-7-26)36(51)31(58-41)21-53-32(47)17-8-24-2-11-27(44)12-3-24/h2-19,30-31,35-40,42,44-46,50-52H,20-22H2,1H3/b17-8+,18-9+,19-10+/t30-,31-,35-,36-,37+,38-,39+,40-,41+/m1/s1
InChIKeyNKKOIXYEPDCYKT-BHKQRIGNSA-N
MW822.77 g/mol
LogP1.08
Rot. Bonds15

About [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 10724147) has the molecular formula C41H42O18 and a molecular weight of 822.77 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID10724147
Molecular FormulaC41H42O18
Molecular Weight822.77 g/mol
Exact Mass822.24
IUPAC Name[(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCC(=O)O[C@H]1[C@@H](O[C@]2(COC(=O)/C=C/c3ccc(O)cc3)O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@@H]2OC(=O)/C=C/c2ccc(O)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C41H42O18/c1-23(43)55-38-37(52)35(50)30(20-42)56-40(38)59-41(22-54-33(48)18-9-25-4-13-28(45)14-5-25)39(57-34(49)19-10-26-6-15-29(46)16-7-26)36(51)31(58-41)21-53-32(47)17-8-24-2-11-27(44)12-3-24/h2-19,30-31,35-40,42,44-46,50-52H,20-22H2,1H3/b17-8+,18-9+,19-10+/t30-,31-,35-,36-,37+,38-,39+,40-,41+/m1/s1
InChIKeyNKKOIXYEPDCYKT-BHKQRIGNSA-N
XLogP1.08
TPSA274.50 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.77
LogP ≤ 51.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[2-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 74336998
[(2R,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-[[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163093211
[(2R,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 44575681
[3,4,5-trihydroxy-6-[4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2,5-bis[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 85185021
[4-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 85316105
[(2S,3S,4R,5R)-4-hydroxy-2,5-bis[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162998939
[(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-hydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3-hydroxy-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-5-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 163087693
[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 102198270
[(2S)-2-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 154791054
[3,4-dihydroxy-6-[3-hydroxy-2,5-bis(hydroxymethyl)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-2-yl]oxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 75061248
[(2S,3S,4R,5R)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate
CID 162930286
[(2R,3R,4S,5S)-4-[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxymethyl]-3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 10534182

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 10724147) is [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is CC(=O)O[C@H]1[C@@H](O[C@]2(COC(=O)/C=C/c3ccc(O)cc3)O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@@H]2OC(=O)/C=C/c2ccc(O)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is NKKOIXYEPDCYKT-BHKQRIGNSA-N. The full InChI is InChI=1S/C41H42O18/c1-23(43)55-38-37(52)35(50)30(20-42)56-40(38)59-41(22-54-33(48)18-9-25-4-13-28(45)14-5-25)39(57-34(49)19-10-26-6-15-29(46)16-7-26)36(51)31(58-41)21-53-32(47)17-8-24-2-11-27(44)12-3-24/h2-19,30-31,35-40,42,44-46,50-52H,20-22H2,1H3/b17-8+,18-9+,19-10+/t30-,31-,35-,36-,37+,38-,39+,40-,41+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
[(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 822.77 g/mol, XLogP of 1.08, 15 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 10724147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).