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

C29H24O15 — CID 146291079

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

(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate (PubChem CID 146291079) has the molecular formula C29H24O15 and a molecular weight of 612.50 g/mol. Its IUPAC name is (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate
• PubChem CID: 146291079
• Molecular Formula: C29H24O15
• Molecular Weight: 612.50 g/mol
• Exact Mass: 612.11
• IUPAC Name: (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate
• SMILES: O=C(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
• InChI: InChI=1S/C15H14O6.C14H10O9/c16-8-4-11(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)23-14(22)6-3-9(17)12(20)10(18)4-6/h1-5,13,15-20H,6H2;1-4,15-20H/t13-,15+;/m0./s1
• InChIKey: TVHUMHRMZUZLEO-NQQJLSKUSA-N
• XLogP: 2.46
• TPSA: 275.13 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.50
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate?

The IUPAC name of (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate (CID 146291079) is (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate.

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

The canonical SMILES for (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate is O=C(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.

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

The InChIKey is TVHUMHRMZUZLEO-NQQJLSKUSA-N. The full InChI is InChI=1S/C15H14O6.C14H10O9/c16-8-4-11(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)23-14(22)6-3-9(17)12(20)10(18)4-6/h1-5,13,15-20H,6H2;1-4,15-20H/t13-,15+;/m0./s1.

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

(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate has a molecular weight of 612.50 g/mol, XLogP of 2.46, 3 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 146291079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).