bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-3,7-dicarboxylate

C22H28F12O5Si — CID 135002931

IUPACbis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-3,7-dicarboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@@]12CC[C@@H](C(=O)OC(C(F)(F)F)C(F)(F)F)C[C@@H]1C[C@@H]2C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H28F12O5Si/c1-17(2,3)40(4,5)39-18-7-6-10(13(35)37-15(19(23,24)25)20(26,27)28)8-11(18)9-12(18)14(36)38-16(21(29,30)31)22(32,33)34/h10-12,15-16H,6-9H2,1-5H3/t10-,11-,12-,18+/m1/s1
InChIKeyMSWZRJTYPACERS-DEDUFFMVSA-N
MW628.52 g/mol
LogP7.26
Rot. Bonds6

About bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-3,7-dicarboxylate

bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-3,7-dicarboxylate (PubChem CID 135002931) has the molecular formula C22H28F12O5Si and a molecular weight of 628.52 g/mol. Its IUPAC name is bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-3,7-dicarboxylate.

Molecular Properties

Compound Namebis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-3,7-dicarboxylate
PubChem CID135002931
Molecular FormulaC22H28F12O5Si
Molecular Weight628.52 g/mol
Exact Mass628.15
IUPAC Namebis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-3,7-dicarboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@@]12CC[C@@H](C(=O)OC(C(F)(F)F)C(F)(F)F)C[C@@H]1C[C@@H]2C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H28F12O5Si/c1-17(2,3)40(4,5)39-18-7-6-10(13(35)37-15(19(23,24)25)20(26,27)28)8-11(18)9-12(18)14(36)38-16(21(29,30)31)22(32,33)34/h10-12,15-16H,6-9H2,1-5H3/t10-,11-,12-,18+/m1/s1
InChIKeyMSWZRJTYPACERS-DEDUFFMVSA-N
XLogP7.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.52
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-3,7-dicarboxylate with MolForge

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate
CID 11259427
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate
CID 12149881
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxybicyclo[6.2.0]decane-9-carboxylate
CID 12177258
2,2,2-trifluoroethyl (1S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate
CID 101145135
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6R,7S)-1-methyl-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-3,7-dicarboxylate
CID 101338554
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate
CID 101371468
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxybicyclo[6.2.0]decane-9-carboxylate
CID 101371471
2,2,2-trifluoroethyl (1S,6R,7R)-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-7-carboxylate
CID 101441844
2,2,2-trifluoroethyl (1R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate
CID 101441846
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate
CID 134919055
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-3,7-dicarboxylate
CID 135003343
dimethyl (1R,3R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-3,7-dicarboxylate
CID 59672173

Frequently Asked Questions

What is the IUPAC name of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-3,7-dicarboxylate?
The IUPAC name of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-3,7-dicarboxylate (CID 135002931) is bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-3,7-dicarboxylate.
What is the SMILES notation for bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-3,7-dicarboxylate?
The canonical SMILES for bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-3,7-dicarboxylate is CC(C)(C)[Si](C)(C)O[C@@]12CC[C@@H](C(=O)OC(C(F)(F)F)C(F)(F)F)C[C@@H]1C[C@@H]2C(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-3,7-dicarboxylate?
The InChIKey is MSWZRJTYPACERS-DEDUFFMVSA-N. The full InChI is InChI=1S/C22H28F12O5Si/c1-17(2,3)40(4,5)39-18-7-6-10(13(35)37-15(19(23,24)25)20(26,27)28)8-11(18)9-12(18)14(36)38-16(21(29,30)31)22(32,33)34/h10-12,15-16H,6-9H2,1-5H3/t10-,11-,12-,18+/m1/s1.
What are the key properties of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-3,7-dicarboxylate?
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-3,7-dicarboxylate has a molecular weight of 628.52 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-3,7-dicarboxylate is sourced from PubChem (CID 135002931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).