(1S,2R,3Z,12E,14S)-14-methoxy-2,4-dimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol

C18H29F3O3 — CID 11348675

IUPAC(1S,2R,3Z,12E,14S)-14-methoxy-2,4-dimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol
SMILESCO[C@H]1/C=C/CCCCC(O)(C(F)(F)F)CC/C(C)=C\[C@@H](C)[C@@H]1O
InChIInChI=1S/C18H29F3O3/c1-13-9-11-17(23,18(19,20)21)10-7-5-4-6-8-15(24-3)16(22)14(2)12-13/h6,8,12,14-16,22-23H,4-5,7,9-11H2,1-3H3/b8-6+,13-12-/t14-,15+,16+,17?/m1/s1
InChIKeyPWEGWKVGXZCGDV-APQWFPSZSA-N
MW350.42 g/mol
LogP4.15
Rot. Bonds1

About (1S,2R,3Z,12E,14S)-14-methoxy-2,4-dimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol

(1S,2R,3Z,12E,14S)-14-methoxy-2,4-dimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol (PubChem CID 11348675) has the molecular formula C18H29F3O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (1S,2R,3Z,12E,14S)-14-methoxy-2,4-dimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol.

Molecular Properties

Compound Name(1S,2R,3Z,12E,14S)-14-methoxy-2,4-dimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol
PubChem CID11348675
Molecular FormulaC18H29F3O3
Molecular Weight350.42 g/mol
Exact Mass350.21
IUPAC Name(1S,2R,3Z,12E,14S)-14-methoxy-2,4-dimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol
SMILESCO[C@H]1/C=C/CCCCC(O)(C(F)(F)F)CC/C(C)=C\[C@@H](C)[C@@H]1O
InChIInChI=1S/C18H29F3O3/c1-13-9-11-17(23,18(19,20)21)10-7-5-4-6-8-15(24-3)16(22)14(2)12-13/h6,8,12,14-16,22-23H,4-5,7,9-11H2,1-3H3/b8-6+,13-12-/t14-,15+,16+,17?/m1/s1
InChIKeyPWEGWKVGXZCGDV-APQWFPSZSA-N
XLogP4.15
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.15
H-Bond Donors ≤ 52
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 (1S,2R,3Z,12E,14S)-14-methoxy-2,4-dimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol?
The IUPAC name of (1S,2R,3Z,12E,14S)-14-methoxy-2,4-dimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol (CID 11348675) is (1S,2R,3Z,12E,14S)-14-methoxy-2,4-dimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol.
What is the SMILES notation for (1S,2R,3Z,12E,14S)-14-methoxy-2,4-dimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol?
The canonical SMILES for (1S,2R,3Z,12E,14S)-14-methoxy-2,4-dimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol is CO[C@H]1/C=C/CCCCC(O)(C(F)(F)F)CC/C(C)=C\[C@@H](C)[C@@H]1O.
What is the InChIKey of (1S,2R,3Z,12E,14S)-14-methoxy-2,4-dimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol?
The InChIKey is PWEGWKVGXZCGDV-APQWFPSZSA-N. The full InChI is InChI=1S/C18H29F3O3/c1-13-9-11-17(23,18(19,20)21)10-7-5-4-6-8-15(24-3)16(22)14(2)12-13/h6,8,12,14-16,22-23H,4-5,7,9-11H2,1-3H3/b8-6+,13-12-/t14-,15+,16+,17?/m1/s1.
What are the key properties of (1S,2R,3Z,12E,14S)-14-methoxy-2,4-dimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol?
(1S,2R,3Z,12E,14S)-14-methoxy-2,4-dimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol has a molecular weight of 350.42 g/mol, XLogP of 4.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3Z,12E,14S)-14-methoxy-2,4-dimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol is sourced from PubChem (CID 11348675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).