(8aR,12aR)-2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3,2]benzodioxasilin-4-one

C24H34O4Si — CID 172549691

About (8aR,12aR)-2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3,2]benzodioxasilin-4-one

(8aR,12aR)-2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3,2]benzodioxasilin-4-one (PubChem CID 172549691) has the molecular formula C24H34O4Si and a molecular weight of 414.62 g/mol. Its IUPAC name is (8aR,12aR)-2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3,2]benzodioxasilin-4-one.

Molecular Properties

• Compound Name: (8aR,12aR)-2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3,2]benzodioxasilin-4-one
• PubChem CID: 172549691
• Molecular Formula: C24H34O4Si
• Molecular Weight: 414.62 g/mol
• Exact Mass: 414.22
• IUPAC Name: (8aR,12aR)-2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3,2]benzodioxasilin-4-one
• SMILES: CCCCCc1cc2c(c3c1C(=O)O[Si](C)(C)O3)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
• InChI: InChI=1S/C24H34O4Si/c1-7-8-9-10-16-14-19-21(22-20(16)23(25)28-29(5,6)27-22)17-13-15(2)11-12-18(17)24(3,4)26-19/h13-14,17-18H,7-12H2,1-6H3/t17-,18-/m1/s1
• InChIKey: MJZBTPYBPNVSNM-QZTJIDSGSA-N
• XLogP: 6.28
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.62
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8aR,12aR)-2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3,2]benzodioxasilin-4-one?

The IUPAC name of (8aR,12aR)-2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3,2]benzodioxasilin-4-one (CID 172549691) is (8aR,12aR)-2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3,2]benzodioxasilin-4-one.

What is the SMILES notation for (8aR,12aR)-2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3,2]benzodioxasilin-4-one?

The canonical SMILES for (8aR,12aR)-2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3,2]benzodioxasilin-4-one is CCCCCc1cc2c(c3c1C(=O)O[Si](C)(C)O3)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2.

What is the InChIKey of (8aR,12aR)-2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3,2]benzodioxasilin-4-one?

The InChIKey is MJZBTPYBPNVSNM-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H34O4Si/c1-7-8-9-10-16-14-19-21(22-20(16)23(25)28-29(5,6)27-22)17-13-15(2)11-12-18(17)24(3,4)26-19/h13-14,17-18H,7-12H2,1-6H3/t17-,18-/m1/s1.

What are the key properties of (8aR,12aR)-2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3,2]benzodioxasilin-4-one?

(8aR,12aR)-2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3,2]benzodioxasilin-4-one has a molecular weight of 414.62 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8aR,12aR)-2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3,2]benzodioxasilin-4-one is sourced from PubChem (CID 172549691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).