(2R,4aR,6aS,7R,9R,10aS,10bR)-7-acetyl-6a,9,10b-trimethyl-2-(oxomethyl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione;tridecakis(yttrium)

C19H25O5Y13- — CID 58046529

About (2R,4aR,6aS,7R,9R,10aS,10bR)-7-acetyl-6a,9,10b-trimethyl-2-(oxomethyl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione;tridecakis(yttrium)

(2R,4aR,6aS,7R,9R,10aS,10bR)-7-acetyl-6a,9,10b-trimethyl-2-(oxomethyl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione;tridecakis(yttrium) (PubChem CID 58046529) has the molecular formula C19H25O5Y13- and a molecular weight of 1489.18 g/mol. Its IUPAC name is (2R,4aR,6aS,7R,9R,10aS,10bR)-7-acetyl-6a,9,10b-trimethyl-2-(oxomethyl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione;tridecakis(yttrium).

Molecular Properties

• Compound Name: (2R,4aR,6aS,7R,9R,10aS,10bR)-7-acetyl-6a,9,10b-trimethyl-2-(oxomethyl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione;tridecakis(yttrium)
• PubChem CID: 58046529
• Molecular Formula: C19H25O5Y13-
• Molecular Weight: 1489.18 g/mol
• Exact Mass: 1488.95
• IUPAC Name: (2R,4aR,6aS,7R,9R,10aS,10bR)-7-acetyl-6a,9,10b-trimethyl-2-(oxomethyl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione;tridecakis(yttrium)
• SMILES: CC(=O)[C@@H]1C[C@@H](C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H]([C-]=O)C[C@]21C.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y]
• InChI: InChI=1S/C19H25O5.13Y/c1-10-7-14(11(2)21)18(3)6-5-13-17(23)24-12(9-20)8-19(13,4)16(18)15(10)22;;;;;;;;;;;;;/h10,12-14,16H,5-8H2,1-4H3;;;;;;;;;;;;;/q-1;;;;;;;;;;;;;/t10-,12-,13+,14+,16+,18+,19+;;;;;;;;;;;;;/m1............./s1
• InChIKey: YAGOFCFQJKSYIS-RWUQBFPNSA-N
• XLogP: 2.23
• TPSA: 77.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1489.18
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6aS,7R,9R,10aS,10bR)-7-acetyl-6a,9,10b-trimethyl-2-(oxomethyl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione;tridecakis(yttrium)?

The IUPAC name of (2R,4aR,6aS,7R,9R,10aS,10bR)-7-acetyl-6a,9,10b-trimethyl-2-(oxomethyl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione;tridecakis(yttrium) (CID 58046529) is (2R,4aR,6aS,7R,9R,10aS,10bR)-7-acetyl-6a,9,10b-trimethyl-2-(oxomethyl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione;tridecakis(yttrium).

What is the SMILES notation for (2R,4aR,6aS,7R,9R,10aS,10bR)-7-acetyl-6a,9,10b-trimethyl-2-(oxomethyl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione;tridecakis(yttrium)?

The canonical SMILES for (2R,4aR,6aS,7R,9R,10aS,10bR)-7-acetyl-6a,9,10b-trimethyl-2-(oxomethyl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione;tridecakis(yttrium) is CC(=O)[C@@H]1C[C@@H](C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H]([C-]=O)C[C@]21C.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].

What is the InChIKey of (2R,4aR,6aS,7R,9R,10aS,10bR)-7-acetyl-6a,9,10b-trimethyl-2-(oxomethyl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione;tridecakis(yttrium)?

The InChIKey is YAGOFCFQJKSYIS-RWUQBFPNSA-N. The full InChI is InChI=1S/C19H25O5.13Y/c1-10-7-14(11(2)21)18(3)6-5-13-17(23)24-12(9-20)8-19(13,4)16(18)15(10)22;;;;;;;;;;;;;/h10,12-14,16H,5-8H2,1-4H3;;;;;;;;;;;;;/q-1;;;;;;;;;;;;;/t10-,12-,13+,14+,16+,18+,19+;;;;;;;;;;;;;/m1............./s1.

What are the key properties of (2R,4aR,6aS,7R,9R,10aS,10bR)-7-acetyl-6a,9,10b-trimethyl-2-(oxomethyl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione;tridecakis(yttrium)?

(2R,4aR,6aS,7R,9R,10aS,10bR)-7-acetyl-6a,9,10b-trimethyl-2-(oxomethyl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione;tridecakis(yttrium) has a molecular weight of 1489.18 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,6aS,7R,9R,10aS,10bR)-7-acetyl-6a,9,10b-trimethyl-2-(oxomethyl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione;tridecakis(yttrium) is sourced from PubChem (CID 58046529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).