(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6-trimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene

C18H27F3O2 — CID 121257119

IUPAC(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6-trimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene
SMILESCO[C@H]1/C=C/CC/C(C(F)(F)F)=C/COC/C(C)=C\[C@@H](C)[C@@H]1C
InChIInChI=1S/C18H27F3O2/c1-13-11-14(2)15(3)17(22-4)8-6-5-7-16(18(19,20)21)9-10-23-12-13/h6,8-9,11,14-15,17H,5,7,10,12H2,1-4H3/b8-6+,13-11-,16-9-/t14-,15+,17+/m1/s1
InChIKeyBWCMOWWEHYNWHQ-ZVCBXTLNSA-N
MW332.41 g/mol
LogP5.08
Rot. Bonds1

About (3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6-trimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene

(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6-trimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene (PubChem CID 121257119) has the molecular formula C18H27F3O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is (3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6-trimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene.

Molecular Properties

Compound Name(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6-trimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene
PubChem CID121257119
Molecular FormulaC18H27F3O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Name(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6-trimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene
SMILESCO[C@H]1/C=C/CC/C(C(F)(F)F)=C/COC/C(C)=C\[C@@H](C)[C@@H]1C
InChIInChI=1S/C18H27F3O2/c1-13-11-14(2)15(3)17(22-4)8-6-5-7-16(18(19,20)21)9-10-23-12-13/h6,8-9,11,14-15,17H,5,7,10,12H2,1-4H3/b8-6+,13-11-,16-9-/t14-,15+,17+/m1/s1
InChIKeyBWCMOWWEHYNWHQ-ZVCBXTLNSA-N
XLogP5.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.41
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6-trimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene?
The IUPAC name of (3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6-trimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene (CID 121257119) is (3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6-trimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene.
What is the SMILES notation for (3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6-trimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene?
The canonical SMILES for (3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6-trimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene is CO[C@H]1/C=C/CC/C(C(F)(F)F)=C/COC/C(C)=C\[C@@H](C)[C@@H]1C.
What is the InChIKey of (3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6-trimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene?
The InChIKey is BWCMOWWEHYNWHQ-ZVCBXTLNSA-N. The full InChI is InChI=1S/C18H27F3O2/c1-13-11-14(2)15(3)17(22-4)8-6-5-7-16(18(19,20)21)9-10-23-12-13/h6,8-9,11,14-15,17H,5,7,10,12H2,1-4H3/b8-6+,13-11-,16-9-/t14-,15+,17+/m1/s1.
What are the key properties of (3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6-trimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene?
(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6-trimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene has a molecular weight of 332.41 g/mol, XLogP of 5.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6-trimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene is sourced from PubChem (CID 121257119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).