[(4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-2-oxo-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate

C36H51F3O9SSi — CID 134887218

IUPAC[(4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-2-oxo-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate
SMILESC=CC[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2OC[C@@]2(OCc2ccccc2)[C@H]1[C@@H]1OC(=O)O[C@]12CCC(C)=C(OS(=O)(=O)C(F)(F)F)C2(C)C
InChIInChI=1S/C36H51F3O9SSi/c1-11-18-33(8)25(48-50(9,10)31(3,4)5)20-26-34(22-43-26,44-21-24-15-13-12-14-16-24)27(33)29-35(46-30(40)45-29)19-17-23(2)28(32(35,6)7)47-49(41,42)36(37,38)39/h11-16,25-27,29H,1,17-22H2,2-10H3/t25-,26+,27-,29-,33+,34-,35+/m0/s1
InChIKeyBDJDSQGAKUFOJF-HYJDEHNISA-N
MW744.94 g/mol
LogP8.57
Rot. Bonds10

About [(4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-2-oxo-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate

[(4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-2-oxo-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate (PubChem CID 134887218) has the molecular formula C36H51F3O9SSi and a molecular weight of 744.94 g/mol. Its IUPAC name is [(4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-2-oxo-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-2-oxo-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate
PubChem CID134887218
Molecular FormulaC36H51F3O9SSi
Molecular Weight744.94 g/mol
Exact Mass744.30
IUPAC Name[(4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-2-oxo-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate
SMILESC=CC[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2OC[C@@]2(OCc2ccccc2)[C@H]1[C@@H]1OC(=O)O[C@]12CCC(C)=C(OS(=O)(=O)C(F)(F)F)C2(C)C
InChIInChI=1S/C36H51F3O9SSi/c1-11-18-33(8)25(48-50(9,10)31(3,4)5)20-26-34(22-43-26,44-21-24-15-13-12-14-16-24)27(33)29-35(46-30(40)45-29)19-17-23(2)28(32(35,6)7)47-49(41,42)36(37,38)39/h11-16,25-27,29H,1,17-22H2,2-10H3/t25-,26+,27-,29-,33+,34-,35+/m0/s1
InChIKeyBDJDSQGAKUFOJF-HYJDEHNISA-N
XLogP8.57
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.94
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-2-oxo-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-2-oxo-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate?
The IUPAC name of [(4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-2-oxo-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate (CID 134887218) is [(4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-2-oxo-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-2-oxo-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [(4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-2-oxo-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate is C=CC[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2OC[C@@]2(OCc2ccccc2)[C@H]1[C@@H]1OC(=O)O[C@]12CCC(C)=C(OS(=O)(=O)C(F)(F)F)C2(C)C.
What is the InChIKey of [(4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-2-oxo-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate?
The InChIKey is BDJDSQGAKUFOJF-HYJDEHNISA-N. The full InChI is InChI=1S/C36H51F3O9SSi/c1-11-18-33(8)25(48-50(9,10)31(3,4)5)20-26-34(22-43-26,44-21-24-15-13-12-14-16-24)27(33)29-35(46-30(40)45-29)19-17-23(2)28(32(35,6)7)47-49(41,42)36(37,38)39/h11-16,25-27,29H,1,17-22H2,2-10H3/t25-,26+,27-,29-,33+,34-,35+/m0/s1.
What are the key properties of [(4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-2-oxo-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate?
[(4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-2-oxo-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate has a molecular weight of 744.94 g/mol, XLogP of 8.57, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-2-oxo-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134887218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).