[3,4-dihydroxy-5-oxo-1,8-bis(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-6-yl] 3,4,5-trihydroxybenzoate

C36H28O16 — CID 18974656

About [3,4-dihydroxy-5-oxo-1,8-bis(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-6-yl] 3,4,5-trihydroxybenzoate

[3,4-dihydroxy-5-oxo-1,8-bis(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-6-yl] 3,4,5-trihydroxybenzoate (PubChem CID 18974656) has the molecular formula C36H28O16 and a molecular weight of 716.60 g/mol. Its IUPAC name is [3,4-dihydroxy-5-oxo-1,8-bis(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-6-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [3,4-dihydroxy-5-oxo-1,8-bis(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-6-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 18974656
• Molecular Formula: C36H28O16
• Molecular Weight: 716.60 g/mol
• Exact Mass: 716.14
• IUPAC Name: [3,4-dihydroxy-5-oxo-1,8-bis(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-6-yl] 3,4,5-trihydroxybenzoate
• SMILES: O=C(Oc1cc(C2Oc3cc(O)cc(O)c3CC2O)cc2c(C3Oc4cc(O)cc(O)c4CC3O)cc(O)c(O)c2c1=O)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C36H28O16/c37-14-5-20(39)18-10-25(44)34(50-27(18)7-14)12-1-16-17(35-26(45)11-19-21(40)6-15(38)8-28(19)51-35)9-24(43)32(47)30(16)33(48)29(4-12)52-36(49)13-2-22(41)31(46)23(42)3-13/h1-9,25-26,34-35,37-47H,10-11H2
• InChIKey: OGJAEMWMWKYTFR-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 284.36 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.60
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-5-oxo-1,8-bis(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-6-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [3,4-dihydroxy-5-oxo-1,8-bis(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-6-yl] 3,4,5-trihydroxybenzoate (CID 18974656) is [3,4-dihydroxy-5-oxo-1,8-bis(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-6-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [3,4-dihydroxy-5-oxo-1,8-bis(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-6-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [3,4-dihydroxy-5-oxo-1,8-bis(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-6-yl] 3,4,5-trihydroxybenzoate is O=C(Oc1cc(C2Oc3cc(O)cc(O)c3CC2O)cc2c(C3Oc4cc(O)cc(O)c4CC3O)cc(O)c(O)c2c1=O)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [3,4-dihydroxy-5-oxo-1,8-bis(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-6-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is OGJAEMWMWKYTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28O16/c37-14-5-20(39)18-10-25(44)34(50-27(18)7-14)12-1-16-17(35-26(45)11-19-21(40)6-15(38)8-28(19)51-35)9-24(43)32(47)30(16)33(48)29(4-12)52-36(49)13-2-22(41)31(46)23(42)3-13/h1-9,25-26,34-35,37-47H,10-11H2.

What are the key properties of [3,4-dihydroxy-5-oxo-1,8-bis(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-6-yl] 3,4,5-trihydroxybenzoate?

[3,4-dihydroxy-5-oxo-1,8-bis(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-6-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 716.60 g/mol, XLogP of 2.84, 4 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-dihydroxy-5-oxo-1,8-bis(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-6-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 18974656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).