1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

C16H28O4Si — CID 174086192

IUPAC1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESCC1CCC2C(C(=O)O)=COC(O[Si](C)(C)C(C)(C)C)C12
InChIInChI=1S/C16H28O4Si/c1-10-7-8-11-12(14(17)18)9-19-15(13(10)11)20-21(5,6)16(2,3)4/h9-11,13,15H,7-8H2,1-6H3,(H,17,18)
InChIKeyUZVSFWSBHYAPDL-UHFFFAOYSA-N
MW312.48 g/mol
LogP4.00
Rot. Bonds3

About 1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (PubChem CID 174086192) has the molecular formula C16H28O4Si and a molecular weight of 312.48 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid.

Molecular Properties

Compound Name1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
PubChem CID174086192
Molecular FormulaC16H28O4Si
Molecular Weight312.48 g/mol
Exact Mass312.18
IUPAC Name1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESCC1CCC2C(C(=O)O)=COC(O[Si](C)(C)C(C)(C)C)C12
InChIInChI=1S/C16H28O4Si/c1-10-7-8-11-12(14(17)18)9-19-15(13(10)11)20-21(5,6)16(2,3)4/h9-11,13,15H,7-8H2,1-6H3,(H,17,18)
InChIKeyUZVSFWSBHYAPDL-UHFFFAOYSA-N
XLogP4.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentane-1-carboxylate
CID 101092609
methyl 1-[2-(dimethylamino)ethylcarbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 20652279
1-[tert-butyl(dimethyl)silyl]oxy-1-formyl-5,7a-dihydro-4aH-cyclopenta[c]pyran-4-carboxylic acid
CID 175693029
(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxythiane-3-carboxylic acid
CID 11680675
(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid
CID 58864889
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 54215964
tert-butyl-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]carbamic acid
CID 67130699
[(3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]carbamic acid
CID 70982831
2-[(2S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]acetaldehyde
CID 10967662
(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-phenylcyclohexan-1-one
CID 101106032
[(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3,4-dihydro-2H-pyran-3-yl] acetate
CID 14054746
methyl (6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclohexene-1-carboxylate
CID 134964315

Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (CID 174086192) is 1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid.
What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid is CC1CCC2C(C(=O)O)=COC(O[Si](C)(C)C(C)(C)C)C12.
What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The InChIKey is UZVSFWSBHYAPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4Si/c1-10-7-8-11-12(14(17)18)9-19-15(13(10)11)20-21(5,6)16(2,3)4/h9-11,13,15H,7-8H2,1-6H3,(H,17,18).
What are the key properties of 1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid has a molecular weight of 312.48 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid is sourced from PubChem (CID 174086192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).