[(2R,4aS,5S,8aS)-4a-formyl-4-methylidene-5-trimethylsilyloxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate

C17H28O4Si — CID 10758357

IUPAC[(2R,4aS,5S,8aS)-4a-formyl-4-methylidene-5-trimethylsilyloxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate
SMILESC=C1C[C@H](OC(C)=O)C[C@@H]2CCC[C@H](O[Si](C)(C)C)[C@@]12C=O
InChIInChI=1S/C17H28O4Si/c1-12-9-15(20-13(2)19)10-14-7-6-8-16(17(12,14)11-18)21-22(3,4)5/h11,14-16H,1,6-10H2,2-5H3/t14-,15-,16-,17-/m0/s1
InChIKeyRJGBQKSUVQYQJW-QAETUUGQSA-N
MW324.49 g/mol
LogP3.47
Rot. Bonds4

About [(2R,4aS,5S,8aS)-4a-formyl-4-methylidene-5-trimethylsilyloxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate

[(2R,4aS,5S,8aS)-4a-formyl-4-methylidene-5-trimethylsilyloxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate (PubChem CID 10758357) has the molecular formula C17H28O4Si and a molecular weight of 324.49 g/mol. Its IUPAC name is [(2R,4aS,5S,8aS)-4a-formyl-4-methylidene-5-trimethylsilyloxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4aS,5S,8aS)-4a-formyl-4-methylidene-5-trimethylsilyloxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate
PubChem CID10758357
Molecular FormulaC17H28O4Si
Molecular Weight324.49 g/mol
Exact Mass324.18
IUPAC Name[(2R,4aS,5S,8aS)-4a-formyl-4-methylidene-5-trimethylsilyloxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate
SMILESC=C1C[C@H](OC(C)=O)C[C@@H]2CCC[C@H](O[Si](C)(C)C)[C@@]12C=O
InChIInChI=1S/C17H28O4Si/c1-12-9-15(20-13(2)19)10-14-7-6-8-16(17(12,14)11-18)21-22(3,4)5/h11,14-16H,1,6-10H2,2-5H3/t14-,15-,16-,17-/m0/s1
InChIKeyRJGBQKSUVQYQJW-QAETUUGQSA-N
XLogP3.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 [(2R,4aS,5S,8aS)-4a-formyl-4-methylidene-5-trimethylsilyloxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate?
The IUPAC name of [(2R,4aS,5S,8aS)-4a-formyl-4-methylidene-5-trimethylsilyloxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate (CID 10758357) is [(2R,4aS,5S,8aS)-4a-formyl-4-methylidene-5-trimethylsilyloxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate.
What is the SMILES notation for [(2R,4aS,5S,8aS)-4a-formyl-4-methylidene-5-trimethylsilyloxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate?
The canonical SMILES for [(2R,4aS,5S,8aS)-4a-formyl-4-methylidene-5-trimethylsilyloxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate is C=C1C[C@H](OC(C)=O)C[C@@H]2CCC[C@H](O[Si](C)(C)C)[C@@]12C=O.
What is the InChIKey of [(2R,4aS,5S,8aS)-4a-formyl-4-methylidene-5-trimethylsilyloxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate?
The InChIKey is RJGBQKSUVQYQJW-QAETUUGQSA-N. The full InChI is InChI=1S/C17H28O4Si/c1-12-9-15(20-13(2)19)10-14-7-6-8-16(17(12,14)11-18)21-22(3,4)5/h11,14-16H,1,6-10H2,2-5H3/t14-,15-,16-,17-/m0/s1.
What are the key properties of [(2R,4aS,5S,8aS)-4a-formyl-4-methylidene-5-trimethylsilyloxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate?
[(2R,4aS,5S,8aS)-4a-formyl-4-methylidene-5-trimethylsilyloxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate has a molecular weight of 324.49 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,5S,8aS)-4a-formyl-4-methylidene-5-trimethylsilyloxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate is sourced from PubChem (CID 10758357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).