[(2R,3R,4S,5S)-4-fluoro-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-yl] acetate

C16H25FO3 — CID 176612949

IUPAC[(2R,3R,4S,5S)-4-fluoro-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-yl] acetate
SMILESC=C=C[C@@]1(F)[C@H](OC(C)=O)[C@@H](CC(C)C)O[C@H]1C(C)C
InChIInChI=1S/C16H25FO3/c1-7-8-16(17)14(11(4)5)20-13(9-10(2)3)15(16)19-12(6)18/h8,10-11,13-15H,1,9H2,2-6H3/t13-,14+,15-,16+/m1/s1
InChIKeyGEIKVLGSBLAXFM-QXSJWSMHSA-N
MW284.37 g/mol
LogP3.44
Rot. Bonds5

About [(2R,3R,4S,5S)-4-fluoro-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-yl] acetate

[(2R,3R,4S,5S)-4-fluoro-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-yl] acetate (PubChem CID 176612949) has the molecular formula C16H25FO3 and a molecular weight of 284.37 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-4-fluoro-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-4-fluoro-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-yl] acetate
PubChem CID176612949
Molecular FormulaC16H25FO3
Molecular Weight284.37 g/mol
Exact Mass284.18
IUPAC Name[(2R,3R,4S,5S)-4-fluoro-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-yl] acetate
SMILESC=C=C[C@@]1(F)[C@H](OC(C)=O)[C@@H](CC(C)C)O[C@H]1C(C)C
InChIInChI=1S/C16H25FO3/c1-7-8-16(17)14(11(4)5)20-13(9-10(2)3)15(16)19-12(6)18/h8,10-11,13-15H,1,9H2,2-6H3/t13-,14+,15-,16+/m1/s1
InChIKeyGEIKVLGSBLAXFM-QXSJWSMHSA-N
XLogP3.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-4-fluoro-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S)-4-fluoro-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-yl] acetate (CID 176612949) is [(2R,3R,4S,5S)-4-fluoro-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-4-fluoro-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S)-4-fluoro-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-yl] acetate is C=C=C[C@@]1(F)[C@H](OC(C)=O)[C@@H](CC(C)C)O[C@H]1C(C)C.
What is the InChIKey of [(2R,3R,4S,5S)-4-fluoro-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-yl] acetate?
The InChIKey is GEIKVLGSBLAXFM-QXSJWSMHSA-N. The full InChI is InChI=1S/C16H25FO3/c1-7-8-16(17)14(11(4)5)20-13(9-10(2)3)15(16)19-12(6)18/h8,10-11,13-15H,1,9H2,2-6H3/t13-,14+,15-,16+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-4-fluoro-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-yl] acetate?
[(2R,3R,4S,5S)-4-fluoro-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-yl] acetate has a molecular weight of 284.37 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-4-fluoro-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-yl] acetate is sourced from PubChem (CID 176612949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).