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

C16H21F3N2O3 — CID 71481598

IUPAC(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[4-(trifluoromethyl)pyrimidin-2-yl]oxyocta-1,6-dien-4-ol
SMILESC=C[C@H](OC)[C@@H](O)[C@H](C)/C=C(/C)COc1nccc(C(F)(F)F)n1
InChIInChI=1S/C16H21F3N2O3/c1-5-12(23-4)14(22)11(3)8-10(2)9-24-15-20-7-6-13(21-15)16(17,18)19/h5-8,11-12,14,22H,1,9H2,2-4H3/b10-8-/t11-,12+,14+/m1/s1
InChIKeyGZTZSFBAUULORB-HRDAVYTCSA-N
MW346.35 g/mol
LogP3.02
Rot. Bonds8

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

(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[4-(trifluoromethyl)pyrimidin-2-yl]oxyocta-1,6-dien-4-ol (PubChem CID 71481598) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[4-(trifluoromethyl)pyrimidin-2-yl]oxyocta-1,6-dien-4-ol.

Molecular Properties

Compound Name(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[4-(trifluoromethyl)pyrimidin-2-yl]oxyocta-1,6-dien-4-ol
PubChem CID71481598
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Name(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[4-(trifluoromethyl)pyrimidin-2-yl]oxyocta-1,6-dien-4-ol
SMILESC=C[C@H](OC)[C@@H](O)[C@H](C)/C=C(/C)COc1nccc(C(F)(F)F)n1
InChIInChI=1S/C16H21F3N2O3/c1-5-12(23-4)14(22)11(3)8-10(2)9-24-15-20-7-6-13(21-15)16(17,18)19/h5-8,11-12,14,22H,1,9H2,2-4H3/b10-8-/t11-,12+,14+/m1/s1
InChIKeyGZTZSFBAUULORB-HRDAVYTCSA-N
XLogP3.02
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.02
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-[4-(trifluoromethyl)pyrimidin-2-yl]oxyocta-1,6-dien-4-ol?
The IUPAC name of (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[4-(trifluoromethyl)pyrimidin-2-yl]oxyocta-1,6-dien-4-ol (CID 71481598) is (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[4-(trifluoromethyl)pyrimidin-2-yl]oxyocta-1,6-dien-4-ol.
What is the SMILES notation for (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[4-(trifluoromethyl)pyrimidin-2-yl]oxyocta-1,6-dien-4-ol?
The canonical SMILES for (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[4-(trifluoromethyl)pyrimidin-2-yl]oxyocta-1,6-dien-4-ol is C=C[C@H](OC)[C@@H](O)[C@H](C)/C=C(/C)COc1nccc(C(F)(F)F)n1.
What is the InChIKey of (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[4-(trifluoromethyl)pyrimidin-2-yl]oxyocta-1,6-dien-4-ol?
The InChIKey is GZTZSFBAUULORB-HRDAVYTCSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-5-12(23-4)14(22)11(3)8-10(2)9-24-15-20-7-6-13(21-15)16(17,18)19/h5-8,11-12,14,22H,1,9H2,2-4H3/b10-8-/t11-,12+,14+/m1/s1.
What are the key properties of (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[4-(trifluoromethyl)pyrimidin-2-yl]oxyocta-1,6-dien-4-ol?
(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[4-(trifluoromethyl)pyrimidin-2-yl]oxyocta-1,6-dien-4-ol has a molecular weight of 346.35 g/mol, XLogP of 3.02, 8 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-[4-(trifluoromethyl)pyrimidin-2-yl]oxyocta-1,6-dien-4-ol is sourced from PubChem (CID 71481598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).