(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[[5-(trifluoromethyl)pyrimidin-2-yl]methoxy]octa-1,6-dien-4-ol

C17H23F3N2O3 — CID 89394432

IUPAC(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[[5-(trifluoromethyl)pyrimidin-2-yl]methoxy]octa-1,6-dien-4-ol
SMILESC=C[C@H](OC)[C@@H](O)[C@H](C)/C=C(/C)COCc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C17H23F3N2O3/c1-5-14(24-4)16(23)12(3)6-11(2)9-25-10-15-21-7-13(8-22-15)17(18,19)20/h5-8,12,14,16,23H,1,9-10H2,2-4H3/b11-6-/t12-,14+,16+/m1/s1
InChIKeyYMZYMYHBWCJTQS-RESSFXJCSA-N
MW360.38 g/mol
LogP3.16
Rot. Bonds9

About (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[[5-(trifluoromethyl)pyrimidin-2-yl]methoxy]octa-1,6-dien-4-ol

(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[[5-(trifluoromethyl)pyrimidin-2-yl]methoxy]octa-1,6-dien-4-ol (PubChem CID 89394432) has the molecular formula C17H23F3N2O3 and a molecular weight of 360.38 g/mol. Its IUPAC name is (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[[5-(trifluoromethyl)pyrimidin-2-yl]methoxy]octa-1,6-dien-4-ol.

Molecular Properties

Compound Name(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[[5-(trifluoromethyl)pyrimidin-2-yl]methoxy]octa-1,6-dien-4-ol
PubChem CID89394432
Molecular FormulaC17H23F3N2O3
Molecular Weight360.38 g/mol
Exact Mass360.17
IUPAC Name(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[[5-(trifluoromethyl)pyrimidin-2-yl]methoxy]octa-1,6-dien-4-ol
SMILESC=C[C@H](OC)[C@@H](O)[C@H](C)/C=C(/C)COCc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C17H23F3N2O3/c1-5-14(24-4)16(23)12(3)6-11(2)9-25-10-15-21-7-13(8-22-15)17(18,19)20/h5-8,12,14,16,23H,1,9-10H2,2-4H3/b11-6-/t12-,14+,16+/m1/s1
InChIKeyYMZYMYHBWCJTQS-RESSFXJCSA-N
XLogP3.16
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[[5-(trifluoromethyl)pyrimidin-2-yl]methoxy]octa-1,6-dien-4-ol?
The IUPAC name of (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[[5-(trifluoromethyl)pyrimidin-2-yl]methoxy]octa-1,6-dien-4-ol (CID 89394432) is (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[[5-(trifluoromethyl)pyrimidin-2-yl]methoxy]octa-1,6-dien-4-ol.
What is the SMILES notation for (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[[5-(trifluoromethyl)pyrimidin-2-yl]methoxy]octa-1,6-dien-4-ol?
The canonical SMILES for (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[[5-(trifluoromethyl)pyrimidin-2-yl]methoxy]octa-1,6-dien-4-ol is C=C[C@H](OC)[C@@H](O)[C@H](C)/C=C(/C)COCc1ncc(C(F)(F)F)cn1.
What is the InChIKey of (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[[5-(trifluoromethyl)pyrimidin-2-yl]methoxy]octa-1,6-dien-4-ol?
The InChIKey is YMZYMYHBWCJTQS-RESSFXJCSA-N. The full InChI is InChI=1S/C17H23F3N2O3/c1-5-14(24-4)16(23)12(3)6-11(2)9-25-10-15-21-7-13(8-22-15)17(18,19)20/h5-8,12,14,16,23H,1,9-10H2,2-4H3/b11-6-/t12-,14+,16+/m1/s1.
What are the key properties of (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[[5-(trifluoromethyl)pyrimidin-2-yl]methoxy]octa-1,6-dien-4-ol?
(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[[5-(trifluoromethyl)pyrimidin-2-yl]methoxy]octa-1,6-dien-4-ol has a molecular weight of 360.38 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[[5-(trifluoromethyl)pyrimidin-2-yl]methoxy]octa-1,6-dien-4-ol is sourced from PubChem (CID 89394432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).