(1R,6R,8aS)-3,3,6-trimethyl-7-[tri(propan-2-yl)silyloxymethyl]-2,5,6,8a-tetrahydro-1H-azulen-1-ol

C23H42O2Si — CID 23643475

About (1R,6R,8aS)-3,3,6-trimethyl-7-[tri(propan-2-yl)silyloxymethyl]-2,5,6,8a-tetrahydro-1H-azulen-1-ol

(1R,6R,8aS)-3,3,6-trimethyl-7-[tri(propan-2-yl)silyloxymethyl]-2,5,6,8a-tetrahydro-1H-azulen-1-ol (PubChem CID 23643475) has the molecular formula C23H42O2Si and a molecular weight of 378.67 g/mol. Its IUPAC name is (1R,6R,8aS)-3,3,6-trimethyl-7-[tri(propan-2-yl)silyloxymethyl]-2,5,6,8a-tetrahydro-1H-azulen-1-ol.

Molecular Properties

• Compound Name: (1R,6R,8aS)-3,3,6-trimethyl-7-[tri(propan-2-yl)silyloxymethyl]-2,5,6,8a-tetrahydro-1H-azulen-1-ol
• PubChem CID: 23643475
• Molecular Formula: C23H42O2Si
• Molecular Weight: 378.67 g/mol
• Exact Mass: 378.30
• IUPAC Name: (1R,6R,8aS)-3,3,6-trimethyl-7-[tri(propan-2-yl)silyloxymethyl]-2,5,6,8a-tetrahydro-1H-azulen-1-ol
• SMILES: CC(C)[Si](OCC1=C[C@H]2C(=CC[C@H]1C)C(C)(C)C[C@H]2O)(C(C)C)C(C)C
• InChI: InChI=1S/C23H42O2Si/c1-15(2)26(16(3)4,17(5)6)25-14-19-12-20-21(11-10-18(19)7)23(8,9)13-22(20)24/h11-12,15-18,20,22,24H,10,13-14H2,1-9H3/t18-,20+,22-/m1/s1
• InChIKey: DORBZRGOOICCNG-KAGYGMCKSA-N
• XLogP: 6.48
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.67
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,6R,8aS)-3,3,6-trimethyl-7-[tri(propan-2-yl)silyloxymethyl]-2,5,6,8a-tetrahydro-1H-azulen-1-ol?

The IUPAC name of (1R,6R,8aS)-3,3,6-trimethyl-7-[tri(propan-2-yl)silyloxymethyl]-2,5,6,8a-tetrahydro-1H-azulen-1-ol (CID 23643475) is (1R,6R,8aS)-3,3,6-trimethyl-7-[tri(propan-2-yl)silyloxymethyl]-2,5,6,8a-tetrahydro-1H-azulen-1-ol.

What is the SMILES notation for (1R,6R,8aS)-3,3,6-trimethyl-7-[tri(propan-2-yl)silyloxymethyl]-2,5,6,8a-tetrahydro-1H-azulen-1-ol?

The canonical SMILES for (1R,6R,8aS)-3,3,6-trimethyl-7-[tri(propan-2-yl)silyloxymethyl]-2,5,6,8a-tetrahydro-1H-azulen-1-ol is CC(C)[Si](OCC1=C[C@H]2C(=CC[C@H]1C)C(C)(C)C[C@H]2O)(C(C)C)C(C)C.

What is the InChIKey of (1R,6R,8aS)-3,3,6-trimethyl-7-[tri(propan-2-yl)silyloxymethyl]-2,5,6,8a-tetrahydro-1H-azulen-1-ol?

The InChIKey is DORBZRGOOICCNG-KAGYGMCKSA-N. The full InChI is InChI=1S/C23H42O2Si/c1-15(2)26(16(3)4,17(5)6)25-14-19-12-20-21(11-10-18(19)7)23(8,9)13-22(20)24/h11-12,15-18,20,22,24H,10,13-14H2,1-9H3/t18-,20+,22-/m1/s1.

What are the key properties of (1R,6R,8aS)-3,3,6-trimethyl-7-[tri(propan-2-yl)silyloxymethyl]-2,5,6,8a-tetrahydro-1H-azulen-1-ol?

(1R,6R,8aS)-3,3,6-trimethyl-7-[tri(propan-2-yl)silyloxymethyl]-2,5,6,8a-tetrahydro-1H-azulen-1-ol has a molecular weight of 378.67 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6R,8aS)-3,3,6-trimethyl-7-[tri(propan-2-yl)silyloxymethyl]-2,5,6,8a-tetrahydro-1H-azulen-1-ol is sourced from PubChem (CID 23643475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).