[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 3-[3-[3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoate

C37H38O21 — CID 162871735

About [5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 3-[3-[3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoate

[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 3-[3-[3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoate (PubChem CID 162871735) has the molecular formula C37H38O21 and a molecular weight of 818.69 g/mol. Its IUPAC name is [5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 3-[3-[3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoate.

Molecular Properties

• Compound Name: [5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 3-[3-[3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoate
• PubChem CID: 162871735
• Molecular Formula: C37H38O21
• Molecular Weight: 818.69 g/mol
• Exact Mass: 818.19
• IUPAC Name: [5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 3-[3-[3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoate
• SMILES: O=C(Oc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1)c1cc(O)c(O)c(OC2OCC(O)C(O)C2OC2OC(COC3OCC(O)C(O)C3O)C(O)C2O)c1
• InChI: InChI=1S/C37H38O21/c38-15-3-1-13(2-4-15)22-9-18(40)26-17(39)7-16(8-23(26)55-22)54-34(50)14-5-19(41)27(44)24(6-14)56-37-33(29(46)21(43)11-52-37)58-36-32(49)30(47)25(57-36)12-53-35-31(48)28(45)20(42)10-51-35/h1-9,20-21,25,28-33,35-39,41-49H,10-12H2
• InChIKey: GGJAQLXKSCKZDV-UHFFFAOYSA-N
• XLogP: -1.75
• TPSA: 334.42 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.69
LogP ≤ 5	-1.75
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 3-[3-[3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoate?

The IUPAC name of [5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 3-[3-[3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoate (CID 162871735) is [5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 3-[3-[3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoate.

What is the SMILES notation for [5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 3-[3-[3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoate?

The canonical SMILES for [5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 3-[3-[3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoate is O=C(Oc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1)c1cc(O)c(O)c(OC2OCC(O)C(O)C2OC2OC(COC3OCC(O)C(O)C3O)C(O)C2O)c1.

What is the InChIKey of [5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 3-[3-[3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoate?

The InChIKey is GGJAQLXKSCKZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38O21/c38-15-3-1-13(2-4-15)22-9-18(40)26-17(39)7-16(8-23(26)55-22)54-34(50)14-5-19(41)27(44)24(6-14)56-37-33(29(46)21(43)11-52-37)58-36-32(49)30(47)25(57-36)12-53-35-31(48)28(45)20(42)10-51-35/h1-9,20-21,25,28-33,35-39,41-49H,10-12H2.

What are the key properties of [5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 3-[3-[3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoate?

[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 3-[3-[3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoate has a molecular weight of 818.69 g/mol, XLogP of -1.75, 10 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 3-[3-[3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoate is sourced from PubChem (CID 162871735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).