(3aR,4R,6aR)-4-methyl-4-triethylsilyloxy-2,3,3a,5,6,6a-hexahydropentalen-1-one

C15H28O2Si — CID 166445062

IUPAC(3aR,4R,6aR)-4-methyl-4-triethylsilyloxy-2,3,3a,5,6,6a-hexahydropentalen-1-one
SMILESCC[Si](CC)(CC)O[C@]1(C)CC[C@H]2C(=O)CC[C@H]21
InChIInChI=1S/C15H28O2Si/c1-5-18(6-2,7-3)17-15(4)11-10-12-13(15)8-9-14(12)16/h12-13H,5-11H2,1-4H3/t12-,13-,15-/m1/s1
InChIKeyRQMZFIPTIIIXDC-UMVBOHGHSA-N
MW268.47 g/mol
LogP4.16
Rot. Bonds5

About (3aR,4R,6aR)-4-methyl-4-triethylsilyloxy-2,3,3a,5,6,6a-hexahydropentalen-1-one

(3aR,4R,6aR)-4-methyl-4-triethylsilyloxy-2,3,3a,5,6,6a-hexahydropentalen-1-one (PubChem CID 166445062) has the molecular formula C15H28O2Si and a molecular weight of 268.47 g/mol. Its IUPAC name is (3aR,4R,6aR)-4-methyl-4-triethylsilyloxy-2,3,3a,5,6,6a-hexahydropentalen-1-one.

Molecular Properties

Compound Name(3aR,4R,6aR)-4-methyl-4-triethylsilyloxy-2,3,3a,5,6,6a-hexahydropentalen-1-one
PubChem CID166445062
Molecular FormulaC15H28O2Si
Molecular Weight268.47 g/mol
Exact Mass268.19
IUPAC Name(3aR,4R,6aR)-4-methyl-4-triethylsilyloxy-2,3,3a,5,6,6a-hexahydropentalen-1-one
SMILESCC[Si](CC)(CC)O[C@]1(C)CC[C@H]2C(=O)CC[C@H]21
InChIInChI=1S/C15H28O2Si/c1-5-18(6-2,7-3)17-15(4)11-10-12-13(15)8-9-14(12)16/h12-13H,5-11H2,1-4H3/t12-,13-,15-/m1/s1
InChIKeyRQMZFIPTIIIXDC-UMVBOHGHSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,4R,6aR)-4-methyl-4-triethylsilyloxy-2,3,3a,5,6,6a-hexahydropentalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aR)-4-methyl-4-triethylsilyloxy-2,3,3a,5,6,6a-hexahydropentalen-1-one?
The IUPAC name of (3aR,4R,6aR)-4-methyl-4-triethylsilyloxy-2,3,3a,5,6,6a-hexahydropentalen-1-one (CID 166445062) is (3aR,4R,6aR)-4-methyl-4-triethylsilyloxy-2,3,3a,5,6,6a-hexahydropentalen-1-one.
What is the SMILES notation for (3aR,4R,6aR)-4-methyl-4-triethylsilyloxy-2,3,3a,5,6,6a-hexahydropentalen-1-one?
The canonical SMILES for (3aR,4R,6aR)-4-methyl-4-triethylsilyloxy-2,3,3a,5,6,6a-hexahydropentalen-1-one is CC[Si](CC)(CC)O[C@]1(C)CC[C@H]2C(=O)CC[C@H]21.
What is the InChIKey of (3aR,4R,6aR)-4-methyl-4-triethylsilyloxy-2,3,3a,5,6,6a-hexahydropentalen-1-one?
The InChIKey is RQMZFIPTIIIXDC-UMVBOHGHSA-N. The full InChI is InChI=1S/C15H28O2Si/c1-5-18(6-2,7-3)17-15(4)11-10-12-13(15)8-9-14(12)16/h12-13H,5-11H2,1-4H3/t12-,13-,15-/m1/s1.
What are the key properties of (3aR,4R,6aR)-4-methyl-4-triethylsilyloxy-2,3,3a,5,6,6a-hexahydropentalen-1-one?
(3aR,4R,6aR)-4-methyl-4-triethylsilyloxy-2,3,3a,5,6,6a-hexahydropentalen-1-one has a molecular weight of 268.47 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aR)-4-methyl-4-triethylsilyloxy-2,3,3a,5,6,6a-hexahydropentalen-1-one is sourced from PubChem (CID 166445062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).