[(2R,4aS,5R,8aR)-4a-formyl-5-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate

C16H28O4Si — CID 134922819

IUPAC[(2R,4aS,5R,8aR)-4a-formyl-5-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C=O)[C@H](CCC[C@H]2O[Si](C)(C)C)C1
InChIInChI=1S/C16H28O4Si/c1-12(18)19-14-8-9-16(11-17)13(10-14)6-5-7-15(16)20-21(2,3)4/h11,13-15H,5-10H2,1-4H3/t13-,14-,15-,16+/m1/s1
InChIKeyYQFFFOXPQXTVJZ-FPCVCCKLSA-N
MW312.48 g/mol
LogP3.31
Rot. Bonds4

About [(2R,4aS,5R,8aR)-4a-formyl-5-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate

[(2R,4aS,5R,8aR)-4a-formyl-5-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate (PubChem CID 134922819) has the molecular formula C16H28O4Si and a molecular weight of 312.48 g/mol. Its IUPAC name is [(2R,4aS,5R,8aR)-4a-formyl-5-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4aS,5R,8aR)-4a-formyl-5-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate
PubChem CID134922819
Molecular FormulaC16H28O4Si
Molecular Weight312.48 g/mol
Exact Mass312.18
IUPAC Name[(2R,4aS,5R,8aR)-4a-formyl-5-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C=O)[C@H](CCC[C@H]2O[Si](C)(C)C)C1
InChIInChI=1S/C16H28O4Si/c1-12(18)19-14-8-9-16(11-17)13(10-14)6-5-7-15(16)20-21(2,3)4/h11,13-15H,5-10H2,1-4H3/t13-,14-,15-,16+/m1/s1
InChIKeyYQFFFOXPQXTVJZ-FPCVCCKLSA-N
XLogP3.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.31
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,5R,8aR)-4a-formyl-5-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate?
The IUPAC name of [(2R,4aS,5R,8aR)-4a-formyl-5-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate (CID 134922819) is [(2R,4aS,5R,8aR)-4a-formyl-5-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate.
What is the SMILES notation for [(2R,4aS,5R,8aR)-4a-formyl-5-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate?
The canonical SMILES for [(2R,4aS,5R,8aR)-4a-formyl-5-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate is CC(=O)O[C@@H]1CC[C@]2(C=O)[C@H](CCC[C@H]2O[Si](C)(C)C)C1.
What is the InChIKey of [(2R,4aS,5R,8aR)-4a-formyl-5-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate?
The InChIKey is YQFFFOXPQXTVJZ-FPCVCCKLSA-N. The full InChI is InChI=1S/C16H28O4Si/c1-12(18)19-14-8-9-16(11-17)13(10-14)6-5-7-15(16)20-21(2,3)4/h11,13-15H,5-10H2,1-4H3/t13-,14-,15-,16+/m1/s1.
What are the key properties of [(2R,4aS,5R,8aR)-4a-formyl-5-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate?
[(2R,4aS,5R,8aR)-4a-formyl-5-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate has a molecular weight of 312.48 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,5R,8aR)-4a-formyl-5-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate is sourced from PubChem (CID 134922819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).