[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[(2E,4E,6E,8E,10E,12E,14E)-hexadeca-2,4,6,8,10,12,14-heptaenoyl]oxy-4,5-dihydroxybenzoate

C38H34O12 — CID 24893992

About [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[(2E,4E,6E,8E,10E,12E,14E)-hexadeca-2,4,6,8,10,12,14-heptaenoyl]oxy-4,5-dihydroxybenzoate

[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[(2E,4E,6E,8E,10E,12E,14E)-hexadeca-2,4,6,8,10,12,14-heptaenoyl]oxy-4,5-dihydroxybenzoate (PubChem CID 24893992) has the molecular formula C38H34O12 and a molecular weight of 682.68 g/mol. Its IUPAC name is [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[(2E,4E,6E,8E,10E,12E,14E)-hexadeca-2,4,6,8,10,12,14-heptaenoyl]oxy-4,5-dihydroxybenzoate.

Molecular Properties

• Compound Name: [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[(2E,4E,6E,8E,10E,12E,14E)-hexadeca-2,4,6,8,10,12,14-heptaenoyl]oxy-4,5-dihydroxybenzoate
• PubChem CID: 24893992
• Molecular Formula: C38H34O12
• Molecular Weight: 682.68 g/mol
• Exact Mass: 682.21
• IUPAC Name: [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[(2E,4E,6E,8E,10E,12E,14E)-hexadeca-2,4,6,8,10,12,14-heptaenoyl]oxy-4,5-dihydroxybenzoate
• SMILES: C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)Oc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)cc(O)c1O
• InChI: InChI=1S/C38H34O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-34(44)48-32-19-24(18-30(43)36(32)46)38(47)50-33-22-26-27(40)20-25(39)21-31(26)49-37(33)23-16-28(41)35(45)29(42)17-23/h2-21,33,37,39-43,45-46H,22H2,1H3/b3-2+,5-4+,7-6+,9-8+,11-10+,13-12+,15-14+/t33-,37-/m1/s1
• InChIKey: HHZYRHUOOGPGSS-DWRCFRCYSA-N
• XLogP: 6.35
• TPSA: 203.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	682.68
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[(2E,4E,6E,8E,10E,12E,14E)-hexadeca-2,4,6,8,10,12,14-heptaenoyl]oxy-4,5-dihydroxybenzoate?

The IUPAC name of [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[(2E,4E,6E,8E,10E,12E,14E)-hexadeca-2,4,6,8,10,12,14-heptaenoyl]oxy-4,5-dihydroxybenzoate (CID 24893992) is [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[(2E,4E,6E,8E,10E,12E,14E)-hexadeca-2,4,6,8,10,12,14-heptaenoyl]oxy-4,5-dihydroxybenzoate.

What is the SMILES notation for [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[(2E,4E,6E,8E,10E,12E,14E)-hexadeca-2,4,6,8,10,12,14-heptaenoyl]oxy-4,5-dihydroxybenzoate?

The canonical SMILES for [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[(2E,4E,6E,8E,10E,12E,14E)-hexadeca-2,4,6,8,10,12,14-heptaenoyl]oxy-4,5-dihydroxybenzoate is C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)Oc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)cc(O)c1O.

What is the InChIKey of [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[(2E,4E,6E,8E,10E,12E,14E)-hexadeca-2,4,6,8,10,12,14-heptaenoyl]oxy-4,5-dihydroxybenzoate?

The InChIKey is HHZYRHUOOGPGSS-DWRCFRCYSA-N. The full InChI is InChI=1S/C38H34O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-34(44)48-32-19-24(18-30(43)36(32)46)38(47)50-33-22-26-27(40)20-25(39)21-31(26)49-37(33)23-16-28(41)35(45)29(42)17-23/h2-21,33,37,39-43,45-46H,22H2,1H3/b3-2+,5-4+,7-6+,9-8+,11-10+,13-12+,15-14+/t33-,37-/m1/s1.

What are the key properties of [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[(2E,4E,6E,8E,10E,12E,14E)-hexadeca-2,4,6,8,10,12,14-heptaenoyl]oxy-4,5-dihydroxybenzoate?

[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[(2E,4E,6E,8E,10E,12E,14E)-hexadeca-2,4,6,8,10,12,14-heptaenoyl]oxy-4,5-dihydroxybenzoate has a molecular weight of 682.68 g/mol, XLogP of 6.35, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[(2E,4E,6E,8E,10E,12E,14E)-hexadeca-2,4,6,8,10,12,14-heptaenoyl]oxy-4,5-dihydroxybenzoate is sourced from PubChem (CID 24893992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).