[(1S,3aR,8aS)-4-methyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-1-yl]oxy-tert-butyl-dimethylsilane

C20H36OSi — CID 134957299

IUPAC[(1S,3aR,8aS)-4-methyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-1-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1=CCC(C(C)C)=C[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C20H36OSi/c1-14(2)16-10-9-15(3)17-11-12-19(18(17)13-16)21-22(7,8)20(4,5)6/h9,13-14,17-19H,10-12H2,1-8H3/t17-,18-,19-/m0/s1
InChIKeyGCISJGOTHQPONT-FHWLQOOXSA-N
MW320.59 g/mol
LogP6.34
Rot. Bonds3

About [(1S,3aR,8aS)-4-methyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-1-yl]oxy-tert-butyl-dimethylsilane

[(1S,3aR,8aS)-4-methyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 134957299) has the molecular formula C20H36OSi and a molecular weight of 320.59 g/mol. Its IUPAC name is [(1S,3aR,8aS)-4-methyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,3aR,8aS)-4-methyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-1-yl]oxy-tert-butyl-dimethylsilane
PubChem CID134957299
Molecular FormulaC20H36OSi
Molecular Weight320.59 g/mol
Exact Mass320.25
IUPAC Name[(1S,3aR,8aS)-4-methyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-1-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1=CCC(C(C)C)=C[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C20H36OSi/c1-14(2)16-10-9-15(3)17-11-12-19(18(17)13-16)21-22(7,8)20(4,5)6/h9,13-14,17-19H,10-12H2,1-8H3/t17-,18-,19-/m0/s1
InChIKeyGCISJGOTHQPONT-FHWLQOOXSA-N
XLogP6.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.59
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3aR,8aS)-4-methyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-1-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,3aR,8aS)-4-methyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-1-yl]oxy-tert-butyl-dimethylsilane (CID 134957299) is [(1S,3aR,8aS)-4-methyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-1-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,3aR,8aS)-4-methyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-1-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,3aR,8aS)-4-methyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-1-yl]oxy-tert-butyl-dimethylsilane is CC1=CCC(C(C)C)=C[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12.
What is the InChIKey of [(1S,3aR,8aS)-4-methyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-1-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is GCISJGOTHQPONT-FHWLQOOXSA-N. The full InChI is InChI=1S/C20H36OSi/c1-14(2)16-10-9-15(3)17-11-12-19(18(17)13-16)21-22(7,8)20(4,5)6/h9,13-14,17-19H,10-12H2,1-8H3/t17-,18-,19-/m0/s1.
What are the key properties of [(1S,3aR,8aS)-4-methyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-1-yl]oxy-tert-butyl-dimethylsilane?
[(1S,3aR,8aS)-4-methyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 320.59 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aR,8aS)-4-methyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 134957299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).