[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate

C33H42O17 — CID 162959716

IUPAC[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate
SMILESCC(C)(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](OC(=O)C=Cc1ccc(O)cc1)C(=O)OCc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C33H42O17/c1-33(2,50-32-28(43)26(41)24(39)21(14-35)48-32)29(49-22(37)12-7-16-3-8-18(36)9-4-16)30(44)45-15-17-5-10-19(11-6-17)46-31-27(42)25(40)23(38)20(13-34)47-31/h3-12,20-21,23-29,31-32,34-36,38-43H,13-15H2,1-2H3/t20-,21-,23-,24-,25+,26+,27-,28-,29+,31+,32-/m1/s1
InChIKeyLZXXRASHAINSDN-NCHHPOPKSA-N
MW710.68 g/mol
LogP-2.17
Rot. Bonds13

About [4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate

[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate (PubChem CID 162959716) has the molecular formula C33H42O17 and a molecular weight of 710.68 g/mol. Its IUPAC name is [4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate.

Molecular Properties

Compound Name[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate
PubChem CID162959716
Molecular FormulaC33H42O17
Molecular Weight710.68 g/mol
Exact Mass710.24
IUPAC Name[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate
SMILESCC(C)(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](OC(=O)C=Cc1ccc(O)cc1)C(=O)OCc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C33H42O17/c1-33(2,50-32-28(43)26(41)24(39)21(14-35)48-32)29(49-22(37)12-7-16-3-8-18(36)9-4-16)30(44)45-15-17-5-10-19(11-6-17)46-31-27(42)25(40)23(38)20(13-34)47-31/h3-12,20-21,23-29,31-32,34-36,38-43H,13-15H2,1-2H3/t20-,21-,23-,24-,25+,26+,27-,28-,29+,31+,32-/m1/s1
InChIKeyLZXXRASHAINSDN-NCHHPOPKSA-N
XLogP-2.17
TPSA271.59 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.68
LogP ≤ 5-2.17
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate with MolForge

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Related Compounds

[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 163071064
bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate
CID 11693717
(E)-3-[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 174028280
[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 15939568
[(2R,3S,4S,5R,6S)-6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 5321781
[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-[3-hydroxy-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 162972665
(2S,4S,5S)-2-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163187438
(2R,3R,4R,5S,6S)-2-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51418060
(3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69245694
methyl (E)-3-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 11222008
methyl 3-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 163042870
[4-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R,3R)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate
CID 95790001

Frequently Asked Questions

What is the IUPAC name of [4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate?
The IUPAC name of [4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate (CID 162959716) is [4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate.
What is the SMILES notation for [4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate?
The canonical SMILES for [4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate is CC(C)(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](OC(=O)C=Cc1ccc(O)cc1)C(=O)OCc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of [4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate?
The InChIKey is LZXXRASHAINSDN-NCHHPOPKSA-N. The full InChI is InChI=1S/C33H42O17/c1-33(2,50-32-28(43)26(41)24(39)21(14-35)48-32)29(49-22(37)12-7-16-3-8-18(36)9-4-16)30(44)45-15-17-5-10-19(11-6-17)46-31-27(42)25(40)23(38)20(13-34)47-31/h3-12,20-21,23-29,31-32,34-36,38-43H,13-15H2,1-2H3/t20-,21-,23-,24-,25+,26+,27-,28-,29+,31+,32-/m1/s1.
What are the key properties of [4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate?
[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate has a molecular weight of 710.68 g/mol, XLogP of -2.17, 13 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate is sourced from PubChem (CID 162959716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).