bis((2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol);(3,4,5-trihydroxybenzoyl)oxysulfonyl 3,4,5-trihydroxybenzoate

C44H38O24S — CID 175431567

About bis((2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol);(3,4,5-trihydroxybenzoyl)oxysulfonyl 3,4,5-trihydroxybenzoate

bis((2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol);(3,4,5-trihydroxybenzoyl)oxysulfonyl 3,4,5-trihydroxybenzoate (PubChem CID 175431567) has the molecular formula C44H38O24S and a molecular weight of 982.83 g/mol. Its IUPAC name is bis((2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol);(3,4,5-trihydroxybenzoyl)oxysulfonyl 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: bis((2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol);(3,4,5-trihydroxybenzoyl)oxysulfonyl 3,4,5-trihydroxybenzoate
• PubChem CID: 175431567
• Molecular Formula: C44H38O24S
• Molecular Weight: 982.83 g/mol
• Exact Mass: 982.15
• IUPAC Name: bis((2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol);(3,4,5-trihydroxybenzoyl)oxysulfonyl 3,4,5-trihydroxybenzoate
• SMILES: O=C(OS(=O)(=O)OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1.Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2.Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
• InChI: InChI=1S/2C15H14O6.C14H10O12S/c2*16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;15-7-1-5(2-8(16)11(7)19)13(21)25-27(23,24)26-14(22)6-3-9(17)12(20)10(18)4-6/h2*1-5,13,15-20H,6H2;1-4,15-20H/t2*13-,15-;/m11./s1
• InChIKey: TWVZYJPLPYXRGV-MGDNFFFHSA-N
• XLogP: 3.27
• TPSA: 428.88 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.83
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	24

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 bis((2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol);(3,4,5-trihydroxybenzoyl)oxysulfonyl 3,4,5-trihydroxybenzoate?

The IUPAC name of bis((2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol);(3,4,5-trihydroxybenzoyl)oxysulfonyl 3,4,5-trihydroxybenzoate (CID 175431567) is bis((2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol);(3,4,5-trihydroxybenzoyl)oxysulfonyl 3,4,5-trihydroxybenzoate.

What is the SMILES notation for bis((2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol);(3,4,5-trihydroxybenzoyl)oxysulfonyl 3,4,5-trihydroxybenzoate?

The canonical SMILES for bis((2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol);(3,4,5-trihydroxybenzoyl)oxysulfonyl 3,4,5-trihydroxybenzoate is O=C(OS(=O)(=O)OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1.Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2.Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2.

What is the InChIKey of bis((2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol);(3,4,5-trihydroxybenzoyl)oxysulfonyl 3,4,5-trihydroxybenzoate?

The InChIKey is TWVZYJPLPYXRGV-MGDNFFFHSA-N. The full InChI is InChI=1S/2C15H14O6.C14H10O12S/c2*16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;15-7-1-5(2-8(16)11(7)19)13(21)25-27(23,24)26-14(22)6-3-9(17)12(20)10(18)4-6/h2*1-5,13,15-20H,6H2;1-4,15-20H/t2*13-,15-;/m11./s1.

What are the key properties of bis((2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol);(3,4,5-trihydroxybenzoyl)oxysulfonyl 3,4,5-trihydroxybenzoate?

bis((2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol);(3,4,5-trihydroxybenzoyl)oxysulfonyl 3,4,5-trihydroxybenzoate has a molecular weight of 982.83 g/mol, XLogP of 3.27, 6 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol);(3,4,5-trihydroxybenzoyl)oxysulfonyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 175431567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).