[(2R,3R,4R,5R,6S)-4,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C33H30O15 — CID 86566504

About [(2R,3R,4R,5R,6S)-4,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2R,3R,4R,5R,6S)-4,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 86566504) has the molecular formula C33H30O15 and a molecular weight of 666.59 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-4,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6S)-4,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 86566504
• Molecular Formula: C33H30O15
• Molecular Weight: 666.59 g/mol
• Exact Mass: 666.16
• IUPAC Name: [(2R,3R,4R,5R,6S)-4,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1O
• InChI: InChI=1S/C33H30O15/c34-16-26-31(46-27(41)10-4-17-1-7-20(35)23(38)13-17)32(47-28(42)11-5-18-2-8-21(36)24(39)14-18)30(44)33(45-26)48-29(43)12-6-19-3-9-22(37)25(40)15-19/h1-15,26,30-40,44H,16H2/b10-4+,11-5+,12-6+/t26-,30-,31-,32-,33+/m1/s1
• InChIKey: GQBVJURCVRERBF-BQVMYESRSA-N
• XLogP: 1.81
• TPSA: 249.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.59
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-4,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3R,4R,5R,6S)-4,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 86566504) is [(2R,3R,4R,5R,6S)-4,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3R,4R,5R,6S)-4,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3R,4R,5R,6S)-4,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1O.

What is the InChIKey of [(2R,3R,4R,5R,6S)-4,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is GQBVJURCVRERBF-BQVMYESRSA-N. The full InChI is InChI=1S/C33H30O15/c34-16-26-31(46-27(41)10-4-17-1-7-20(35)23(38)13-17)32(47-28(42)11-5-18-2-8-21(36)24(39)14-18)30(44)33(45-26)48-29(43)12-6-19-3-9-22(37)25(40)15-19/h1-15,26,30-40,44H,16H2/b10-4+,11-5+,12-6+/t26-,30-,31-,32-,33+/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6S)-4,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

[(2R,3R,4R,5R,6S)-4,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 666.59 g/mol, XLogP of 1.81, 10 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6S)-4,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 86566504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).