[(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C29H47F3O5Si2 — CID 10507613

IUPAC[(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C1[C@@H](OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H47F3O5Si2/c1-20-23(35-25(33)28(34-8,29(30,31)32)21-16-14-13-15-17-21)18-22(36-38(9,10)26(2,3)4)19-24(20)37-39(11,12)27(5,6)7/h13-17,22-24H,1,18-19H2,2-12H3/t22-,23+,24+,28+/m1/s1
InChIKeyAUMUBKLTZGTCCW-DELVEFKNSA-N
MW588.86 g/mol
LogP8.13
Rot. Bonds8

About [(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10507613) has the molecular formula C29H47F3O5Si2 and a molecular weight of 588.86 g/mol. Its IUPAC name is [(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10507613
Molecular FormulaC29H47F3O5Si2
Molecular Weight588.86 g/mol
Exact Mass588.29
IUPAC Name[(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C1[C@@H](OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H47F3O5Si2/c1-20-23(35-25(33)28(34-8,29(30,31)32)21-16-14-13-15-17-21)18-22(36-38(9,10)26(2,3)4)19-24(20)37-39(11,12)27(5,6)7/h13-17,22-24H,1,18-19H2,2-12H3/t22-,23+,24+,28+/m1/s1
InChIKeyAUMUBKLTZGTCCW-DELVEFKNSA-N
XLogP8.13
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.86
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10507613) is [(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C=C1[C@@H](OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is AUMUBKLTZGTCCW-DELVEFKNSA-N. The full InChI is InChI=1S/C29H47F3O5Si2/c1-20-23(35-25(33)28(34-8,29(30,31)32)21-16-14-13-15-17-21)18-22(36-38(9,10)26(2,3)4)19-24(20)37-39(11,12)27(5,6)7/h13-17,22-24H,1,18-19H2,2-12H3/t22-,23+,24+,28+/m1/s1.
What are the key properties of [(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 588.86 g/mol, XLogP of 8.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10507613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).