[(9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-thiaspiro[4.4]nonan-2-yl] acetate

C16H30O3SSi — CID 117070935

IUPAC[(9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-thiaspiro[4.4]nonan-2-yl] acetate
SMILESCC(=O)OC1CCC2(CCC[C@H]2O[Si](C)(C)C(C)(C)C)S1
InChIInChI=1S/C16H30O3SSi/c1-12(17)18-14-9-11-16(20-14)10-7-8-13(16)19-21(5,6)15(2,3)4/h13-14H,7-11H2,1-6H3/t13-,14?,16?/m1/s1
InChIKeyBRHNJUMRRTVUJY-VQCLRJIVSA-N
MW330.57 g/mol
LogP4.72
Rot. Bonds3

About [(9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-thiaspiro[4.4]nonan-2-yl] acetate

[(9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-thiaspiro[4.4]nonan-2-yl] acetate (PubChem CID 117070935) has the molecular formula C16H30O3SSi and a molecular weight of 330.57 g/mol. Its IUPAC name is [(9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-thiaspiro[4.4]nonan-2-yl] acetate.

Molecular Properties

Compound Name[(9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-thiaspiro[4.4]nonan-2-yl] acetate
PubChem CID117070935
Molecular FormulaC16H30O3SSi
Molecular Weight330.57 g/mol
Exact Mass330.17
IUPAC Name[(9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-thiaspiro[4.4]nonan-2-yl] acetate
SMILESCC(=O)OC1CCC2(CCC[C@H]2O[Si](C)(C)C(C)(C)C)S1
InChIInChI=1S/C16H30O3SSi/c1-12(17)18-14-9-11-16(20-14)10-7-8-13(16)19-21(5,6)15(2,3)4/h13-14H,7-11H2,1-6H3/t13-,14?,16?/m1/s1
InChIKeyBRHNJUMRRTVUJY-VQCLRJIVSA-N
XLogP4.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.57
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-thiaspiro[4.4]nonan-2-yl] acetate
CID 99772748
tert-butyl-[[(2S,5S,9S)-2-methoxy-1-thiaspiro[4.4]nonan-9-yl]oxy]-dimethylsilane
CID 99772696
(4R,5R,9R)-4-[tert-butyl(dimethyl)silyl]oxyspiro[4.4]nonane-9-carboxylic acid
CID 11779460
[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate
CID 15168730
[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] acetate
CID 54211622
[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] acetate
CID 10978542
(4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyspiro[4.4]nonan-2-one
CID 11335113
4-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]decan-8-one
CID 90036942
9-[tert-butyl(dimethyl)silyl]oxyspiro[4.4]nonan-4-one
CID 10445764
[(5R)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]thiolan-2-yl] acetate
CID 10812763
(5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxyspiro[4.4]nonan-2-one
CID 134971127
(3R,4S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-1-oxaspiro[4.4]nonan-2-one
CID 117070993

Frequently Asked Questions

What is the IUPAC name of [(9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-thiaspiro[4.4]nonan-2-yl] acetate?
The IUPAC name of [(9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-thiaspiro[4.4]nonan-2-yl] acetate (CID 117070935) is [(9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-thiaspiro[4.4]nonan-2-yl] acetate.
What is the SMILES notation for [(9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-thiaspiro[4.4]nonan-2-yl] acetate?
The canonical SMILES for [(9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-thiaspiro[4.4]nonan-2-yl] acetate is CC(=O)OC1CCC2(CCC[C@H]2O[Si](C)(C)C(C)(C)C)S1.
What is the InChIKey of [(9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-thiaspiro[4.4]nonan-2-yl] acetate?
The InChIKey is BRHNJUMRRTVUJY-VQCLRJIVSA-N. The full InChI is InChI=1S/C16H30O3SSi/c1-12(17)18-14-9-11-16(20-14)10-7-8-13(16)19-21(5,6)15(2,3)4/h13-14H,7-11H2,1-6H3/t13-,14?,16?/m1/s1.
What are the key properties of [(9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-thiaspiro[4.4]nonan-2-yl] acetate?
[(9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-thiaspiro[4.4]nonan-2-yl] acetate has a molecular weight of 330.57 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-thiaspiro[4.4]nonan-2-yl] acetate is sourced from PubChem (CID 117070935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).