(2,3,4,5,6-pentafluorophenyl) (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate

C22H29F5O3Si — CID 134919056

IUPAC(2,3,4,5,6-pentafluorophenyl) (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@]12CCCC[C@@]1(C)C[C@H]2C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H29F5O3Si/c1-20(2,3)31(5,6)30-22-10-8-7-9-21(22,4)11-12(22)19(28)29-18-16(26)14(24)13(23)15(25)17(18)27/h12H,7-11H2,1-6H3/t12-,21-,22-/m0/s1
InChIKeyZGYPPULODJRKOQ-YZIACPLLSA-N
MW464.55 g/mol
LogP6.65
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl) (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate

(2,3,4,5,6-pentafluorophenyl) (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate (PubChem CID 134919056) has the molecular formula C22H29F5O3Si and a molecular weight of 464.55 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate
PubChem CID134919056
Molecular FormulaC22H29F5O3Si
Molecular Weight464.55 g/mol
Exact Mass464.18
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@]12CCCC[C@@]1(C)C[C@H]2C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H29F5O3Si/c1-20(2,3)31(5,6)30-22-10-8-7-9-21(22,4)11-12(22)19(28)29-18-16(26)14(24)13(23)15(25)17(18)27/h12H,7-11H2,1-6H3/t12-,21-,22-/m0/s1
InChIKeyZGYPPULODJRKOQ-YZIACPLLSA-N
XLogP6.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) (1S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate
CID 134918225
methyl (1S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate
CID 134918764
methyl (1R,3S,4R,6S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-6,10,10-trimethyl-9-oxotricyclo[6.3.0.03,6]undecane-4-carboxylate
CID 135016050
methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-propan-2-ylcyclobutane-1-carboxylate
CID 140523837
methyl (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]heptane-6-carboxylate
CID 134918792
methyl (1R,7S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-8,8-dimethyl-5-oxobicyclo[5.1.0]octane-4-carboxylate
CID 134835259
2-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexan-1-one
CID 67592134
(2,4,6-tritert-butylphenyl) spiro[2.3]hexane-2-carboxylate
CID 78464634
1-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]propan-2-one
CID 123838797
1-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pentane-1,2-dione
CID 45103351
1-[(3R,3aR,9aS,9bS)-9b-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-3-(5-trimethylsilylfuran-3-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-5-yl]ethanone
CID 101216811
1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexan-1-ol
CID 67592724

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate (CID 134919056) is (2,3,4,5,6-pentafluorophenyl) (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate is CC(C)(C)[Si](C)(C)O[C@]12CCCC[C@@]1(C)C[C@H]2C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate?
The InChIKey is ZGYPPULODJRKOQ-YZIACPLLSA-N. The full InChI is InChI=1S/C22H29F5O3Si/c1-20(2,3)31(5,6)30-22-10-8-7-9-21(22,4)11-12(22)19(28)29-18-16(26)14(24)13(23)15(25)17(18)27/h12H,7-11H2,1-6H3/t12-,21-,22-/m0/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate?
(2,3,4,5,6-pentafluorophenyl) (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate has a molecular weight of 464.55 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate is sourced from PubChem (CID 134919056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).