(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydro-2H-inden-1-one

C16H30O2Si — CID 67990948

IUPAC(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C16H30O2Si/c1-5-19(6-2,7-3)18-14-9-8-12-16(4)13(14)10-11-15(16)17/h13-14H,5-12H2,1-4H3/t13-,14-,16-/m0/s1
InChIKeyWKFPPIIWLLTSTK-DZKIICNBSA-N
MW282.50 g/mol
LogP4.55
Rot. Bonds5

About (3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydro-2H-inden-1-one

(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydro-2H-inden-1-one (PubChem CID 67990948) has the molecular formula C16H30O2Si and a molecular weight of 282.50 g/mol. Its IUPAC name is (3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydro-2H-inden-1-one.

Molecular Properties

Compound Name(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
PubChem CID67990948
Molecular FormulaC16H30O2Si
Molecular Weight282.50 g/mol
Exact Mass282.20
IUPAC Name(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C16H30O2Si/c1-5-19(6-2,7-3)18-14-9-8-12-16(4)13(14)10-11-15(16)17/h13-14H,5-12H2,1-4H3/t13-,14-,16-/m0/s1
InChIKeyWKFPPIIWLLTSTK-DZKIICNBSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The IUPAC name of (3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydro-2H-inden-1-one (CID 67990948) is (3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydro-2H-inden-1-one.
What is the SMILES notation for (3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The canonical SMILES for (3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydro-2H-inden-1-one is CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The InChIKey is WKFPPIIWLLTSTK-DZKIICNBSA-N. The full InChI is InChI=1S/C16H30O2Si/c1-5-19(6-2,7-3)18-14-9-8-12-16(4)13(14)10-11-15(16)17/h13-14H,5-12H2,1-4H3/t13-,14-,16-/m0/s1.
What are the key properties of (3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydro-2H-inden-1-one has a molecular weight of 282.50 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydro-2H-inden-1-one is sourced from PubChem (CID 67990948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).