[(3R,3aR)-3a,9-dimethyl-3-propan-2-yl-2,3,4,5,6,7-hexahydrobenzo[f]azulen-5a-yl]oxy-triethylsilane

C25H42OSi — CID 101201511

About [(3R,3aR)-3a,9-dimethyl-3-propan-2-yl-2,3,4,5,6,7-hexahydrobenzo[f]azulen-5a-yl]oxy-triethylsilane

[(3R,3aR)-3a,9-dimethyl-3-propan-2-yl-2,3,4,5,6,7-hexahydrobenzo[f]azulen-5a-yl]oxy-triethylsilane (PubChem CID 101201511) has the molecular formula C25H42OSi and a molecular weight of 386.70 g/mol. Its IUPAC name is [(3R,3aR)-3a,9-dimethyl-3-propan-2-yl-2,3,4,5,6,7-hexahydrobenzo[f]azulen-5a-yl]oxy-triethylsilane.

Molecular Properties

• Compound Name: [(3R,3aR)-3a,9-dimethyl-3-propan-2-yl-2,3,4,5,6,7-hexahydrobenzo[f]azulen-5a-yl]oxy-triethylsilane
• PubChem CID: 101201511
• Molecular Formula: C25H42OSi
• Molecular Weight: 386.70 g/mol
• Exact Mass: 386.30
• IUPAC Name: [(3R,3aR)-3a,9-dimethyl-3-propan-2-yl-2,3,4,5,6,7-hexahydrobenzo[f]azulen-5a-yl]oxy-triethylsilane
• SMILES: CC[Si](CC)(CC)OC12CCC=C(C)C1=CC1=CC[C@H](C(C)C)[C@@]1(C)CC2
• InChI: InChI=1S/C25H42OSi/c1-8-27(9-2,10-3)26-25-15-11-12-20(6)23(25)18-21-13-14-22(19(4)5)24(21,7)16-17-25/h12-13,18-19,22H,8-11,14-17H2,1-7H3/t22-,24+,25?/m1/s1
• InChIKey: OKXRARAXNGURDW-JNLGJKASSA-N
• XLogP: 7.82
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.70
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR)-3a,9-dimethyl-3-propan-2-yl-2,3,4,5,6,7-hexahydrobenzo[f]azulen-5a-yl]oxy-triethylsilane?

The IUPAC name of [(3R,3aR)-3a,9-dimethyl-3-propan-2-yl-2,3,4,5,6,7-hexahydrobenzo[f]azulen-5a-yl]oxy-triethylsilane (CID 101201511) is [(3R,3aR)-3a,9-dimethyl-3-propan-2-yl-2,3,4,5,6,7-hexahydrobenzo[f]azulen-5a-yl]oxy-triethylsilane.

What is the SMILES notation for [(3R,3aR)-3a,9-dimethyl-3-propan-2-yl-2,3,4,5,6,7-hexahydrobenzo[f]azulen-5a-yl]oxy-triethylsilane?

The canonical SMILES for [(3R,3aR)-3a,9-dimethyl-3-propan-2-yl-2,3,4,5,6,7-hexahydrobenzo[f]azulen-5a-yl]oxy-triethylsilane is CC[Si](CC)(CC)OC12CCC=C(C)C1=CC1=CC[C@H](C(C)C)[C@@]1(C)CC2.

What is the InChIKey of [(3R,3aR)-3a,9-dimethyl-3-propan-2-yl-2,3,4,5,6,7-hexahydrobenzo[f]azulen-5a-yl]oxy-triethylsilane?

The InChIKey is OKXRARAXNGURDW-JNLGJKASSA-N. The full InChI is InChI=1S/C25H42OSi/c1-8-27(9-2,10-3)26-25-15-11-12-20(6)23(25)18-21-13-14-22(19(4)5)24(21,7)16-17-25/h12-13,18-19,22H,8-11,14-17H2,1-7H3/t22-,24+,25?/m1/s1.

What are the key properties of [(3R,3aR)-3a,9-dimethyl-3-propan-2-yl-2,3,4,5,6,7-hexahydrobenzo[f]azulen-5a-yl]oxy-triethylsilane?

[(3R,3aR)-3a,9-dimethyl-3-propan-2-yl-2,3,4,5,6,7-hexahydrobenzo[f]azulen-5a-yl]oxy-triethylsilane has a molecular weight of 386.70 g/mol, XLogP of 7.82, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aR)-3a,9-dimethyl-3-propan-2-yl-2,3,4,5,6,7-hexahydrobenzo[f]azulen-5a-yl]oxy-triethylsilane is sourced from PubChem (CID 101201511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).