[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4R,5S,6S)-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]peroxymethyl]oxan-2-yl]oxyoxan-4-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate

C63H72O35 — CID 102480490

About [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4R,5S,6S)-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]peroxymethyl]oxan-2-yl]oxyoxan-4-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4R,5S,6S)-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]peroxymethyl]oxan-2-yl]oxyoxan-4-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate (PubChem CID 102480490) has the molecular formula C63H72O35 and a molecular weight of 1389.23 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4R,5S,6S)-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]peroxymethyl]oxan-2-yl]oxyoxan-4-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4R,5S,6S)-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]peroxymethyl]oxan-2-yl]oxyoxan-4-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate
• PubChem CID: 102480490
• Molecular Formula: C63H72O35
• Molecular Weight: 1389.23 g/mol
• Exact Mass: 1388.39
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4R,5S,6S)-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]peroxymethyl]oxan-2-yl]oxyoxan-4-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate
• SMILES: C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](COOC(=O)/C=C/c6ccc(O)cc6)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@H](COOC(=O)/C=C/c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C63H72O35/c1-24-41(71)46(76)50(80)59(86-24)88-32-19-33(68)40-34(20-32)89-55(28-9-15-31(67)16-10-28)56(45(40)75)94-63-58(96-62-53(83)49(79)44(74)37(92-62)23-85-98-39(70)18-8-27-5-13-30(66)14-6-27)57(54(25(2)87-63)93-60-51(81)47(77)42(72)35(21-64)90-60)95-61-52(82)48(78)43(73)36(91-61)22-84-97-38(69)17-7-26-3-11-29(65)12-4-26/h3-20,24-25,35-37,41-44,46-54,57-68,71-74,76-83H,21-23H2,1-2H3/b17-7+,18-8+/t24-,25-,35+,36+,37+,41-,42+,43+,44+,46+,47-,48-,49-,50+,51+,52+,53+,54-,57+,58+,59-,60-,61-,62-,63-/m0/s1
• InChIKey: MEOJZBKSJFDCKD-ZLYYNDOBSA-N
• XLogP: -3.44
• TPSA: 537.48 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 35
• Rotatable Bonds: 22
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1389.23
LogP ≤ 5	-3.44
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4R,5S,6S)-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]peroxymethyl]oxan-2-yl]oxyoxan-4-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4R,5S,6S)-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]peroxymethyl]oxan-2-yl]oxyoxan-4-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate (CID 102480490) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4R,5S,6S)-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]peroxymethyl]oxan-2-yl]oxyoxan-4-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4R,5S,6S)-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]peroxymethyl]oxan-2-yl]oxyoxan-4-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4R,5S,6S)-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]peroxymethyl]oxan-2-yl]oxyoxan-4-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate is C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](COOC(=O)/C=C/c6ccc(O)cc6)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@H](COOC(=O)/C=C/c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4R,5S,6S)-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]peroxymethyl]oxan-2-yl]oxyoxan-4-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate?

The InChIKey is MEOJZBKSJFDCKD-ZLYYNDOBSA-N. The full InChI is InChI=1S/C63H72O35/c1-24-41(71)46(76)50(80)59(86-24)88-32-19-33(68)40-34(20-32)89-55(28-9-15-31(67)16-10-28)56(45(40)75)94-63-58(96-62-53(83)49(79)44(74)37(92-62)23-85-98-39(70)18-8-27-5-13-30(66)14-6-27)57(54(25(2)87-63)93-60-51(81)47(77)42(72)35(21-64)90-60)95-61-52(82)48(78)43(73)36(91-61)22-84-97-38(69)17-7-26-3-11-29(65)12-4-26/h3-20,24-25,35-37,41-44,46-54,57-68,71-74,76-83H,21-23H2,1-2H3/b17-7+,18-8+/t24-,25-,35+,36+,37+,41-,42+,43+,44+,46+,47-,48-,49-,50+,51+,52+,53+,54-,57+,58+,59-,60-,61-,62-,63-/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4R,5S,6S)-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]peroxymethyl]oxan-2-yl]oxyoxan-4-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate?

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4R,5S,6S)-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]peroxymethyl]oxan-2-yl]oxyoxan-4-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate has a molecular weight of 1389.23 g/mol, XLogP of -3.44, 22 rotatable bonds, 17 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4R,5S,6S)-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]peroxymethyl]oxan-2-yl]oxyoxan-4-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate is sourced from PubChem (CID 102480490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).