[(1S,2R,6R,8S,9S)-10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate

C18H15F3O7 — CID 52916395

IUPAC[(1S,2R,6R,8S,9S)-10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H]1C(=O)O[C@@H]2[C@H]3OC(c4ccc(C(F)(F)F)cc4)O[C@H]3O[C@@H]21
InChIInChI=1S/C18H15F3O7/c1-7(2)14(22)25-12-10-11(24-15(12)23)13-17(26-10)28-16(27-13)8-3-5-9(6-4-8)18(19,20)21/h3-6,10-13,16-17H,1H2,2H3/t10-,11-,12-,13+,16?,17+/m0/s1
InChIKeyFYIVVLXZMUBZAU-VIWOVUSQSA-N
MW400.31 g/mol
LogP2.26
Rot. Bonds3

About [(1S,2R,6R,8S,9S)-10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate

[(1S,2R,6R,8S,9S)-10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate (PubChem CID 52916395) has the molecular formula C18H15F3O7 and a molecular weight of 400.31 g/mol. Its IUPAC name is [(1S,2R,6R,8S,9S)-10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(1S,2R,6R,8S,9S)-10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate
PubChem CID52916395
Molecular FormulaC18H15F3O7
Molecular Weight400.31 g/mol
Exact Mass400.08
IUPAC Name[(1S,2R,6R,8S,9S)-10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H]1C(=O)O[C@@H]2[C@H]3OC(c4ccc(C(F)(F)F)cc4)O[C@H]3O[C@@H]21
InChIInChI=1S/C18H15F3O7/c1-7(2)14(22)25-12-10-11(24-15(12)23)13-17(26-10)28-16(27-13)8-3-5-9(6-4-8)18(19,20)21/h3-6,10-13,16-17H,1H2,2H3/t10-,11-,12-,13+,16?,17+/m0/s1
InChIKeyFYIVVLXZMUBZAU-VIWOVUSQSA-N
XLogP2.26
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,8S,9S)-10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate?
The IUPAC name of [(1S,2R,6R,8S,9S)-10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate (CID 52916395) is [(1S,2R,6R,8S,9S)-10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(1S,2R,6R,8S,9S)-10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(1S,2R,6R,8S,9S)-10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@@H]1C(=O)O[C@@H]2[C@H]3OC(c4ccc(C(F)(F)F)cc4)O[C@H]3O[C@@H]21.
What is the InChIKey of [(1S,2R,6R,8S,9S)-10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate?
The InChIKey is FYIVVLXZMUBZAU-VIWOVUSQSA-N. The full InChI is InChI=1S/C18H15F3O7/c1-7(2)14(22)25-12-10-11(24-15(12)23)13-17(26-10)28-16(27-13)8-3-5-9(6-4-8)18(19,20)21/h3-6,10-13,16-17H,1H2,2H3/t10-,11-,12-,13+,16?,17+/m0/s1.
What are the key properties of [(1S,2R,6R,8S,9S)-10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate?
[(1S,2R,6R,8S,9S)-10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate has a molecular weight of 400.31 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R,8S,9S)-10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 52916395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).