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

C36H28O16 — CID 136715846

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

[4,6-dihydroxy-5-oxo-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 136715846) has the molecular formula C36H28O16 and a molecular weight of 716.60 g/mol. Its IUPAC name is [4,6-dihydroxy-5-oxo-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [4,6-dihydroxy-5-oxo-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-3-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 136715846
• Molecular Formula: C36H28O16
• Molecular Weight: 716.60 g/mol
• Exact Mass: 716.14
• IUPAC Name: [4,6-dihydroxy-5-oxo-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-3-yl] 3,4,5-trihydroxybenzoate
• SMILES: O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)c2cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(=O)c2c1O)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C36H28O16/c37-14-5-20(39)18-9-25(44)34(50-27(18)7-14)12-1-16-17(35-26(45)10-19-21(40)6-15(38)8-28(19)51-35)11-29(33(48)30(16)32(47)24(43)2-12)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-8,11,25-26,34-35,37-42,44-46,48H,9-10H2,(H,43,47)/t25-,26-,34-,35-/m1/s1
• InChIKey: HZPITSRAJKWSHT-CJSXLACTSA-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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4,6-dihydroxy-5-oxo-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-3-yl] 3,4,5-trihydroxybenzoate (CID 136715846) is [4,6-dihydroxy-5-oxo-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-3-yl] 3,4,5-trihydroxybenzoate.

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

The canonical SMILES for [4,6-dihydroxy-5-oxo-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-3-yl] 3,4,5-trihydroxybenzoate is O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)c2cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(=O)c2c1O)c1cc(O)c(O)c(O)c1.

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

The InChIKey is HZPITSRAJKWSHT-CJSXLACTSA-N. The full InChI is InChI=1S/C36H28O16/c37-14-5-20(39)18-9-25(44)34(50-27(18)7-14)12-1-16-17(35-26(45)10-19-21(40)6-15(38)8-28(19)51-35)11-29(33(48)30(16)32(47)24(43)2-12)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-8,11,25-26,34-35,37-42,44-46,48H,9-10H2,(H,43,47)/t25-,26-,34-,35-/m1/s1.

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

[4,6-dihydroxy-5-oxo-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-3-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 [4,6-dihydroxy-5-oxo-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 136715846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).