[(2R,3S,4R,4aR,10bS)-4,8,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-3-yl] 3,4,5-trihydroxybenzoate

C21H20O13 — CID 101261669

About [(2R,3S,4R,4aR,10bS)-4,8,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-3-yl] 3,4,5-trihydroxybenzoate

[(2R,3S,4R,4aR,10bS)-4,8,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 101261669) has the molecular formula C21H20O13 and a molecular weight of 480.38 g/mol. Its IUPAC name is [(2R,3S,4R,4aR,10bS)-4,8,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,4aR,10bS)-4,8,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-3-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 101261669
• Molecular Formula: C21H20O13
• Molecular Weight: 480.38 g/mol
• Exact Mass: 480.09
• IUPAC Name: [(2R,3S,4R,4aR,10bS)-4,8,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-3-yl] 3,4,5-trihydroxybenzoate
• SMILES: COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](O)[C@H]1OC2=O
• InChI: InChI=1S/C21H20O13/c1-31-16-10(25)4-7-12(14(16)27)18-19(34-21(7)30)15(28)17(11(5-22)32-18)33-20(29)6-2-8(23)13(26)9(24)3-6/h2-4,11,15,17-19,22-28H,5H2,1H3/t11-,15+,17-,18+,19-/m1/s1
• InChIKey: DEJSEDTXBCUTDS-WHRCIOHNSA-N
• XLogP: -0.22
• TPSA: 212.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	480.38
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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 [(2R,3S,4R,4aR,10bS)-4,8,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-3-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [(2R,3S,4R,4aR,10bS)-4,8,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-3-yl] 3,4,5-trihydroxybenzoate (CID 101261669) is [(2R,3S,4R,4aR,10bS)-4,8,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-3-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(2R,3S,4R,4aR,10bS)-4,8,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-3-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(2R,3S,4R,4aR,10bS)-4,8,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-3-yl] 3,4,5-trihydroxybenzoate is COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](O)[C@H]1OC2=O.

What is the InChIKey of [(2R,3S,4R,4aR,10bS)-4,8,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-3-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is DEJSEDTXBCUTDS-WHRCIOHNSA-N. The full InChI is InChI=1S/C21H20O13/c1-31-16-10(25)4-7-12(14(16)27)18-19(34-21(7)30)15(28)17(11(5-22)32-18)33-20(29)6-2-8(23)13(26)9(24)3-6/h2-4,11,15,17-19,22-28H,5H2,1H3/t11-,15+,17-,18+,19-/m1/s1.

What are the key properties of [(2R,3S,4R,4aR,10bS)-4,8,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-3-yl] 3,4,5-trihydroxybenzoate?

[(2R,3S,4R,4aR,10bS)-4,8,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 480.38 g/mol, XLogP of -0.22, 4 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,4aR,10bS)-4,8,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 101261669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).