(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol

C17H25F3O3 — CID 70856201

IUPAC(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol
SMILESCO[C@H]1/C=C/CC/C(C(F)(F)F)=C\COC/C(C)=C\[C@@H](C)[C@@H]1O
InChIInChI=1S/C17H25F3O3/c1-12-10-13(2)16(21)15(22-3)7-5-4-6-14(17(18,19)20)8-9-23-11-12/h5,7-8,10,13,15-16,21H,4,6,9,11H2,1-3H3/b7-5+,12-10-,14-8+/t13-,15+,16+/m1/s1
InChIKeyHOVCSKAFOWXLTR-YTNVCZKVSA-N
MW334.38 g/mol
LogP3.80
Rot. Bonds1

About (3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol

(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol (PubChem CID 70856201) has the molecular formula C17H25F3O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is (3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol.

Molecular Properties

Compound Name(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol
PubChem CID70856201
Molecular FormulaC17H25F3O3
Molecular Weight334.38 g/mol
Exact Mass334.18
IUPAC Name(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol
SMILESCO[C@H]1/C=C/CC/C(C(F)(F)F)=C\COC/C(C)=C\[C@@H](C)[C@@H]1O
InChIInChI=1S/C17H25F3O3/c1-12-10-13(2)16(21)15(22-3)7-5-4-6-14(17(18,19)20)8-9-23-11-12/h5,7-8,10,13,15-16,21H,4,6,9,11H2,1-3H3/b7-5+,12-10-,14-8+/t13-,15+,16+/m1/s1
InChIKeyHOVCSKAFOWXLTR-YTNVCZKVSA-N
XLogP3.80
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,12E)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol?
The IUPAC name of (3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol (CID 70856201) is (3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol.
What is the SMILES notation for (3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol?
The canonical SMILES for (3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol is CO[C@H]1/C=C/CC/C(C(F)(F)F)=C\COC/C(C)=C\[C@@H](C)[C@@H]1O.
What is the InChIKey of (3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol?
The InChIKey is HOVCSKAFOWXLTR-YTNVCZKVSA-N. The full InChI is InChI=1S/C17H25F3O3/c1-12-10-13(2)16(21)15(22-3)7-5-4-6-14(17(18,19)20)8-9-23-11-12/h5,7-8,10,13,15-16,21H,4,6,9,11H2,1-3H3/b7-5+,12-10-,14-8+/t13-,15+,16+/m1/s1.
What are the key properties of (3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol?
(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol has a molecular weight of 334.38 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol is sourced from PubChem (CID 70856201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).