[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

C20H20O14 — CID 163092066

About [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (PubChem CID 163092066) has the molecular formula C20H20O14 and a molecular weight of 484.37 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• PubChem CID: 163092066
• Molecular Formula: C20H20O14
• Molecular Weight: 484.37 g/mol
• Exact Mass: 484.09
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• SMILES: O=C(OC[C@@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16-,17-,20+/m0/s1
• InChIKey: LYGRISUQIZNHGM-VAXKSQPESA-N
• XLogP: -1.26
• TPSA: 243.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	484.37
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

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 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (CID 163092066) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate is O=C(OC[C@@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

The InChIKey is LYGRISUQIZNHGM-VAXKSQPESA-N. The full InChI is InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16-,17-,20+/m0/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate has a molecular weight of 484.37 g/mol, XLogP of -1.26, 5 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 163092066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).