[(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 3,5-bis(trifluoromethyl)benzoate

C24H22F6O4 — CID 155552998

IUPAC[(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 3,5-bis(trifluoromethyl)benzoate
SMILESC=C(C)[C@@H]1C/C=C(\C)[C@H](OC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC2=C[C@@H]1OC2=O
InChIInChI=1S/C24H22F6O4/c1-12(2)18-6-4-13(3)19(7-5-14-10-20(18)34-21(14)31)33-22(32)15-8-16(23(25,26)27)11-17(9-15)24(28,29)30/h4,8-11,18-20H,1,5-7H2,2-3H3/b13-4+/t18-,19+,20-/m0/s1
InChIKeyFSBSFMHBVGGKLN-NVIKZXAWSA-N
MW488.42 g/mol
LogP6.42
Rot. Bonds3

About [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 3,5-bis(trifluoromethyl)benzoate

[(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 3,5-bis(trifluoromethyl)benzoate (PubChem CID 155552998) has the molecular formula C24H22F6O4 and a molecular weight of 488.42 g/mol. Its IUPAC name is [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 3,5-bis(trifluoromethyl)benzoate
PubChem CID155552998
Molecular FormulaC24H22F6O4
Molecular Weight488.42 g/mol
Exact Mass488.14
IUPAC Name[(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 3,5-bis(trifluoromethyl)benzoate
SMILESC=C(C)[C@@H]1C/C=C(\C)[C@H](OC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC2=C[C@@H]1OC2=O
InChIInChI=1S/C24H22F6O4/c1-12(2)18-6-4-13(3)19(7-5-14-10-20(18)34-21(14)31)33-22(32)15-8-16(23(25,26)27)11-17(9-15)24(28,29)30/h4,8-11,18-20H,1,5-7H2,2-3H3/b13-4+/t18-,19+,20-/m0/s1
InChIKeyFSBSFMHBVGGKLN-NVIKZXAWSA-N
XLogP6.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.42
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 3,5-bis(trifluoromethyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 3,5-bis(trifluoromethyl)benzoate (CID 155552998) is [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 3,5-bis(trifluoromethyl)benzoate is C=C(C)[C@@H]1C/C=C(\C)[C@H](OC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC2=C[C@@H]1OC2=O.
What is the InChIKey of [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is FSBSFMHBVGGKLN-NVIKZXAWSA-N. The full InChI is InChI=1S/C24H22F6O4/c1-12(2)18-6-4-13(3)19(7-5-14-10-20(18)34-21(14)31)33-22(32)15-8-16(23(25,26)27)11-17(9-15)24(28,29)30/h4,8-11,18-20H,1,5-7H2,2-3H3/b13-4+/t18-,19+,20-/m0/s1.
What are the key properties of [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 3,5-bis(trifluoromethyl)benzoate?
[(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 488.42 g/mol, XLogP of 6.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 155552998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).