[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 2,4-bis(trifluoromethyl)benzoate

C24H22F6O5 — CID 86291501

IUPAC[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 2,4-bis(trifluoromethyl)benzoate
SMILESC=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F)/C(C)=C/CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C24H22F6O5/c1-11-5-4-8-22(3)19(35-22)18-15(12(2)20(31)34-18)10-17(11)33-21(32)14-7-6-13(23(25,26)27)9-16(14)24(28,29)30/h5-7,9,15,17-19H,2,4,8,10H2,1,3H3/b11-5+/t15-,17-,18-,19-,22+/m0/s1
InChIKeyZHMQQYPYNLWKTR-SPFWDDOMSA-N
MW504.42 g/mol
LogP5.64
Rot. Bonds2

About [(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 2,4-bis(trifluoromethyl)benzoate

[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 2,4-bis(trifluoromethyl)benzoate (PubChem CID 86291501) has the molecular formula C24H22F6O5 and a molecular weight of 504.42 g/mol. Its IUPAC name is [(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 2,4-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 2,4-bis(trifluoromethyl)benzoate
PubChem CID86291501
Molecular FormulaC24H22F6O5
Molecular Weight504.42 g/mol
Exact Mass504.14
IUPAC Name[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 2,4-bis(trifluoromethyl)benzoate
SMILESC=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F)/C(C)=C/CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C24H22F6O5/c1-11-5-4-8-22(3)19(35-22)18-15(12(2)20(31)34-18)10-17(11)33-21(32)14-7-6-13(23(25,26)27)9-16(14)24(28,29)30/h5-7,9,15,17-19H,2,4,8,10H2,1,3H3/b11-5+/t15-,17-,18-,19-,22+/m0/s1
InChIKeyZHMQQYPYNLWKTR-SPFWDDOMSA-N
XLogP5.64
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.42
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 2,4-bis(trifluoromethyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 2,4-bis(trifluoromethyl)benzoate?
The IUPAC name of [(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 2,4-bis(trifluoromethyl)benzoate (CID 86291501) is [(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 2,4-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 2,4-bis(trifluoromethyl)benzoate?
The canonical SMILES for [(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 2,4-bis(trifluoromethyl)benzoate is C=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F)/C(C)=C/CC[C@@]1(C)O[C@@H]21.
What is the InChIKey of [(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 2,4-bis(trifluoromethyl)benzoate?
The InChIKey is ZHMQQYPYNLWKTR-SPFWDDOMSA-N. The full InChI is InChI=1S/C24H22F6O5/c1-11-5-4-8-22(3)19(35-22)18-15(12(2)20(31)34-18)10-17(11)33-21(32)14-7-6-13(23(25,26)27)9-16(14)24(28,29)30/h5-7,9,15,17-19H,2,4,8,10H2,1,3H3/b11-5+/t15-,17-,18-,19-,22+/m0/s1.
What are the key properties of [(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 2,4-bis(trifluoromethyl)benzoate?
[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 2,4-bis(trifluoromethyl)benzoate has a molecular weight of 504.42 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 2,4-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 86291501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).