methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(acetyloxymethyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate

C22H30O9 — CID 44581833

About methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(acetyloxymethyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate

methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(acetyloxymethyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (PubChem CID 44581833) has the molecular formula C22H30O9 and a molecular weight of 438.47 g/mol. Its IUPAC name is methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(acetyloxymethyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(acetyloxymethyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
• PubChem CID: 44581833
• Molecular Formula: C22H30O9
• Molecular Weight: 438.47 g/mol
• Exact Mass: 438.19
• IUPAC Name: methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(acetyloxymethyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](COC(C)=O)C[C@]21C
• InChI: InChI=1S/C22H30O9/c1-11(23)29-10-13-9-22(4)14(20(27)31-13)6-7-21(3)15(19(26)28-5)8-16(30-12(2)24)17(25)18(21)22/h13-16,18H,6-10H2,1-5H3/t13-,14-,15-,16-,18-,21-,22-/m0/s1
• InChIKey: JLEWJCSGAOAYEV-VOVNARLJSA-N
• XLogP: 1.60
• TPSA: 122.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.47
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(acetyloxymethyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?

The IUPAC name of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(acetyloxymethyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (CID 44581833) is methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(acetyloxymethyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate.

What is the SMILES notation for methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(acetyloxymethyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?

The canonical SMILES for methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(acetyloxymethyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate is COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](COC(C)=O)C[C@]21C.

What is the InChIKey of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(acetyloxymethyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?

The InChIKey is JLEWJCSGAOAYEV-VOVNARLJSA-N. The full InChI is InChI=1S/C22H30O9/c1-11(23)29-10-13-9-22(4)14(20(27)31-13)6-7-21(3)15(19(26)28-5)8-16(30-12(2)24)17(25)18(21)22/h13-16,18H,6-10H2,1-5H3/t13-,14-,15-,16-,18-,21-,22-/m0/s1.

What are the key properties of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(acetyloxymethyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?

methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(acetyloxymethyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate has a molecular weight of 438.47 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(acetyloxymethyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate is sourced from PubChem (CID 44581833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).