[(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-(4,4,4-trifluorobutoxy)oxan-4-yl] acetate

C16H25F3O6 — CID 174304807

IUPAC[(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-(4,4,4-trifluorobutoxy)oxan-4-yl] acetate
SMILESCC[C@H]1O[C@H](OCCCC(F)(F)F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C16H25F3O6/c1-5-12-9(2)13(23-10(3)20)14(24-11(4)21)15(25-12)22-8-6-7-16(17,18)19/h9,12-15H,5-8H2,1-4H3/t9-,12-,13+,14-,15+/m1/s1
InChIKeyJQWVRRBWHTYCNT-CEVLRCNZSA-N
MW370.36 g/mol
LogP2.98
Rot. Bonds7

About [(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-(4,4,4-trifluorobutoxy)oxan-4-yl] acetate

[(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-(4,4,4-trifluorobutoxy)oxan-4-yl] acetate (PubChem CID 174304807) has the molecular formula C16H25F3O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-(4,4,4-trifluorobutoxy)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-(4,4,4-trifluorobutoxy)oxan-4-yl] acetate
PubChem CID174304807
Molecular FormulaC16H25F3O6
Molecular Weight370.36 g/mol
Exact Mass370.16
IUPAC Name[(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-(4,4,4-trifluorobutoxy)oxan-4-yl] acetate
SMILESCC[C@H]1O[C@H](OCCCC(F)(F)F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C16H25F3O6/c1-5-12-9(2)13(23-10(3)20)14(24-11(4)21)15(25-12)22-8-6-7-16(17,18)19/h9,12-15H,5-8H2,1-4H3/t9-,12-,13+,14-,15+/m1/s1
InChIKeyJQWVRRBWHTYCNT-CEVLRCNZSA-N
XLogP2.98
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-(4,4,4-trifluorobutoxy)oxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-(4,4,4-trifluorobutoxy)oxan-4-yl] acetate (CID 174304807) is [(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-(4,4,4-trifluorobutoxy)oxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-(4,4,4-trifluorobutoxy)oxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-(4,4,4-trifluorobutoxy)oxan-4-yl] acetate is CC[C@H]1O[C@H](OCCCC(F)(F)F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-(4,4,4-trifluorobutoxy)oxan-4-yl] acetate?
The InChIKey is JQWVRRBWHTYCNT-CEVLRCNZSA-N. The full InChI is InChI=1S/C16H25F3O6/c1-5-12-9(2)13(23-10(3)20)14(24-11(4)21)15(25-12)22-8-6-7-16(17,18)19/h9,12-15H,5-8H2,1-4H3/t9-,12-,13+,14-,15+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-(4,4,4-trifluorobutoxy)oxan-4-yl] acetate?
[(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-(4,4,4-trifluorobutoxy)oxan-4-yl] acetate has a molecular weight of 370.36 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-(4,4,4-trifluorobutoxy)oxan-4-yl] acetate is sourced from PubChem (CID 174304807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).