[(2S,3S)-2-[8-[(2S,3S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulen-1-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxidanium

C36H29O16+ — CID 163714762

About [(2S,3S)-2-[8-[(2S,3S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulen-1-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxidanium

[(2S,3S)-2-[8-[(2S,3S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulen-1-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxidanium (PubChem CID 163714762) has the molecular formula C36H29O16+ and a molecular weight of 717.61 g/mol. Its IUPAC name is [(2S,3S)-2-[8-[(2S,3S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulen-1-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxidanium.

Molecular Properties

• Compound Name: [(2S,3S)-2-[8-[(2S,3S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulen-1-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxidanium
• PubChem CID: 163714762
• Molecular Formula: C36H29O16+
• Molecular Weight: 717.61 g/mol
• Exact Mass: 717.15
• IUPAC Name: [(2S,3S)-2-[8-[(2S,3S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulen-1-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxidanium
• SMILES: O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(=O)c(O)c2c(O)c(O)cc([C@@H]3Oc4cc([OH2+])cc(O)c4C[C@@H]3O)c2c1)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/p+1/t26-,29-,34-,35-/m0/s1
• InChIKey: KMJPKUVSXFVQGZ-FQJXEWESSA-O
• XLogP: 2.93
• TPSA: 287.03 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.61
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-[8-[(2S,3S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulen-1-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxidanium?

The IUPAC name of [(2S,3S)-2-[8-[(2S,3S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulen-1-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxidanium (CID 163714762) is [(2S,3S)-2-[8-[(2S,3S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulen-1-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxidanium.

What is the SMILES notation for [(2S,3S)-2-[8-[(2S,3S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulen-1-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxidanium?

The canonical SMILES for [(2S,3S)-2-[8-[(2S,3S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulen-1-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxidanium is O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(=O)c(O)c2c(O)c(O)cc([C@@H]3Oc4cc([OH2+])cc(O)c4C[C@@H]3O)c2c1)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [(2S,3S)-2-[8-[(2S,3S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulen-1-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxidanium?

The InChIKey is KMJPKUVSXFVQGZ-FQJXEWESSA-O. The full InChI is InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/p+1/t26-,29-,34-,35-/m0/s1.

What are the key properties of [(2S,3S)-2-[8-[(2S,3S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulen-1-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxidanium?

[(2S,3S)-2-[8-[(2S,3S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulen-1-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxidanium has a molecular weight of 717.61 g/mol, XLogP of 2.93, 4 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-2-[8-[(2S,3S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulen-1-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxidanium is sourced from PubChem (CID 163714762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).