(1S,2R,4R,7E,11S)-4-methyl-12-methylidene-8-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

C23H25F3O4 — CID 86567376

IUPAC(1S,2R,4R,7E,11S)-4-methyl-12-methylidene-8-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(/COCc3ccc(C(F)(F)F)cc3)CC[C@@H]12
InChIInChI=1S/C23H25F3O4/c1-14-18-10-7-15(4-3-11-22(2)20(30-22)19(18)29-21(14)27)12-28-13-16-5-8-17(9-6-16)23(24,25)26/h4-6,8-9,18-20H,1,3,7,10-13H2,2H3/b15-4+/t18-,19-,20+,22+/m0/s1
InChIKeyRMKZOZWMCGVOGY-KVTTZEBHSA-N
MW422.44 g/mol
LogP4.98
Rot. Bonds4

About (1S,2R,4R,7E,11S)-4-methyl-12-methylidene-8-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

(1S,2R,4R,7E,11S)-4-methyl-12-methylidene-8-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (PubChem CID 86567376) has the molecular formula C23H25F3O4 and a molecular weight of 422.44 g/mol. Its IUPAC name is (1S,2R,4R,7E,11S)-4-methyl-12-methylidene-8-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.

Molecular Properties

Compound Name(1S,2R,4R,7E,11S)-4-methyl-12-methylidene-8-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
PubChem CID86567376
Molecular FormulaC23H25F3O4
Molecular Weight422.44 g/mol
Exact Mass422.17
IUPAC Name(1S,2R,4R,7E,11S)-4-methyl-12-methylidene-8-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(/COCc3ccc(C(F)(F)F)cc3)CC[C@@H]12
InChIInChI=1S/C23H25F3O4/c1-14-18-10-7-15(4-3-11-22(2)20(30-22)19(18)29-21(14)27)12-28-13-16-5-8-17(9-6-16)23(24,25)26/h4-6,8-9,18-20H,1,3,7,10-13H2,2H3/b15-4+/t18-,19-,20+,22+/m0/s1
InChIKeyRMKZOZWMCGVOGY-KVTTZEBHSA-N
XLogP4.98
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,7E,11S)-4-methyl-12-methylidene-8-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The IUPAC name of (1S,2R,4R,7E,11S)-4-methyl-12-methylidene-8-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (CID 86567376) is (1S,2R,4R,7E,11S)-4-methyl-12-methylidene-8-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.
What is the SMILES notation for (1S,2R,4R,7E,11S)-4-methyl-12-methylidene-8-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The canonical SMILES for (1S,2R,4R,7E,11S)-4-methyl-12-methylidene-8-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(/COCc3ccc(C(F)(F)F)cc3)CC[C@@H]12.
What is the InChIKey of (1S,2R,4R,7E,11S)-4-methyl-12-methylidene-8-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The InChIKey is RMKZOZWMCGVOGY-KVTTZEBHSA-N. The full InChI is InChI=1S/C23H25F3O4/c1-14-18-10-7-15(4-3-11-22(2)20(30-22)19(18)29-21(14)27)12-28-13-16-5-8-17(9-6-16)23(24,25)26/h4-6,8-9,18-20H,1,3,7,10-13H2,2H3/b15-4+/t18-,19-,20+,22+/m0/s1.
What are the key properties of (1S,2R,4R,7E,11S)-4-methyl-12-methylidene-8-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
(1S,2R,4R,7E,11S)-4-methyl-12-methylidene-8-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one has a molecular weight of 422.44 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,7E,11S)-4-methyl-12-methylidene-8-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is sourced from PubChem (CID 86567376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).