[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclopenten-1-yl]methyl benzoate

C20H30O4Si — CID 102274261

IUPAC[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclopenten-1-yl]methyl benzoate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC=C(COC(=O)c2ccccc2)[C@]1(C)O
InChIInChI=1S/C20H30O4Si/c1-19(2,3)25(5,6)24-17-13-12-16(20(17,4)22)14-23-18(21)15-10-8-7-9-11-15/h7-12,17,22H,13-14H2,1-6H3/t17-,20-/m0/s1
InChIKeyFKMFHECGLILCOE-PXNSSMCTSA-N
MW362.54 g/mol
LogP4.31
Rot. Bonds5

About [(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclopenten-1-yl]methyl benzoate

[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclopenten-1-yl]methyl benzoate (PubChem CID 102274261) has the molecular formula C20H30O4Si and a molecular weight of 362.54 g/mol. Its IUPAC name is [(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclopenten-1-yl]methyl benzoate.

Molecular Properties

Compound Name[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclopenten-1-yl]methyl benzoate
PubChem CID102274261
Molecular FormulaC20H30O4Si
Molecular Weight362.54 g/mol
Exact Mass362.19
IUPAC Name[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclopenten-1-yl]methyl benzoate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC=C(COC(=O)c2ccccc2)[C@]1(C)O
InChIInChI=1S/C20H30O4Si/c1-19(2,3)25(5,6)24-17-13-12-16(20(17,4)22)14-23-18(21)15-10-8-7-9-11-15/h7-12,17,22H,13-14H2,1-6H3/t17-,20-/m0/s1
InChIKeyFKMFHECGLILCOE-PXNSSMCTSA-N
XLogP4.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl] benzoate
CID 177439885
CID 90732186
CID 90732186
[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl benzoate
CID 11868389
benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 160532130
[6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]cyclohex-3-en-1-yl]methyl benzoate
CID 169262430
[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxy)oxolan-2-yl]methyl benzoate
CID 18664227
[3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl] benzoate
CID 163284398
[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 11664564
benzyl (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate
CID 10436387
[(2R,3R,4R,5R,6S)-5-benzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-4-yl] benzoate
CID 69037132
2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane
CID 155714321
2-[2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentyl]ethyl 4-phenylbenzoate
CID 123789862

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclopenten-1-yl]methyl benzoate?
The IUPAC name of [(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclopenten-1-yl]methyl benzoate (CID 102274261) is [(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclopenten-1-yl]methyl benzoate.
What is the SMILES notation for [(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclopenten-1-yl]methyl benzoate?
The canonical SMILES for [(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclopenten-1-yl]methyl benzoate is CC(C)(C)[Si](C)(C)O[C@H]1CC=C(COC(=O)c2ccccc2)[C@]1(C)O.
What is the InChIKey of [(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclopenten-1-yl]methyl benzoate?
The InChIKey is FKMFHECGLILCOE-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H30O4Si/c1-19(2,3)25(5,6)24-17-13-12-16(20(17,4)22)14-23-18(21)15-10-8-7-9-11-15/h7-12,17,22H,13-14H2,1-6H3/t17-,20-/m0/s1.
What are the key properties of [(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclopenten-1-yl]methyl benzoate?
[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclopenten-1-yl]methyl benzoate has a molecular weight of 362.54 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclopenten-1-yl]methyl benzoate is sourced from PubChem (CID 102274261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).