[(2R,3R)-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C29H28O13 — CID 146366182

About [(2R,3R)-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2R,3R)-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 146366182) has the molecular formula C29H28O13 and a molecular weight of 584.53 g/mol. Its IUPAC name is [(2R,3R)-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R)-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 146366182
• Molecular Formula: C29H28O13
• Molecular Weight: 584.53 g/mol
• Exact Mass: 584.15
• IUPAC Name: [(2R,3R)-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1Cc2c(OC3OCC(O)(CO)C3O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1
• InChI: InChI=1S/C29H28O13/c30-12-29(38)13-39-28(27(29)37)42-23-10-16(31)9-22-17(23)11-24(26(41-22)15-3-5-19(33)21(35)8-15)40-25(36)6-2-14-1-4-18(32)20(34)7-14/h1-10,24,26-28,30-35,37-38H,11-13H2/b6-2+/t24-,26-,27?,28?,29?/m1/s1
• InChIKey: LKXIFWYVZRJECP-OAHZPNBHSA-N
• XLogP: 1.34
• TPSA: 215.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	584.53
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3R)-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 146366182) is [(2R,3R)-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3R)-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3R)-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1Cc2c(OC3OCC(O)(CO)C3O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1.

What is the InChIKey of [(2R,3R)-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is LKXIFWYVZRJECP-OAHZPNBHSA-N. The full InChI is InChI=1S/C29H28O13/c30-12-29(38)13-39-28(27(29)37)42-23-10-16(31)9-22-17(23)11-24(26(41-22)15-3-5-19(33)21(35)8-15)40-25(36)6-2-14-1-4-18(32)20(34)7-14/h1-10,24,26-28,30-35,37-38H,11-13H2/b6-2+/t24-,26-,27?,28?,29?/m1/s1.

What are the key properties of [(2R,3R)-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

[(2R,3R)-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 584.53 g/mol, XLogP of 1.34, 7 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 146366182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).