[(3S,4S,6S)-6-tert-butyl-5-fluoro-3,4-dimethyloxan-2-yl]methyl acetate

C14H25FO3 — CID 159163704

IUPAC[(3S,4S,6S)-6-tert-butyl-5-fluoro-3,4-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](C(C)(C)C)C(F)[C@@H](C)[C@@H]1C
InChIInChI=1S/C14H25FO3/c1-8-9(2)12(15)13(14(4,5)6)18-11(8)7-17-10(3)16/h8-9,11-13H,7H2,1-6H3/t8-,9-,11?,12?,13+/m0/s1
InChIKeyLLNXHTUNZBWKIO-OTDYXQOOSA-N
MW260.35 g/mol
LogP2.97
Rot. Bonds2

About [(3S,4S,6S)-6-tert-butyl-5-fluoro-3,4-dimethyloxan-2-yl]methyl acetate

[(3S,4S,6S)-6-tert-butyl-5-fluoro-3,4-dimethyloxan-2-yl]methyl acetate (PubChem CID 159163704) has the molecular formula C14H25FO3 and a molecular weight of 260.35 g/mol. Its IUPAC name is [(3S,4S,6S)-6-tert-butyl-5-fluoro-3,4-dimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S,6S)-6-tert-butyl-5-fluoro-3,4-dimethyloxan-2-yl]methyl acetate
PubChem CID159163704
Molecular FormulaC14H25FO3
Molecular Weight260.35 g/mol
Exact Mass260.18
IUPAC Name[(3S,4S,6S)-6-tert-butyl-5-fluoro-3,4-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](C(C)(C)C)C(F)[C@@H](C)[C@@H]1C
InChIInChI=1S/C14H25FO3/c1-8-9(2)12(15)13(14(4,5)6)18-11(8)7-17-10(3)16/h8-9,11-13H,7H2,1-6H3/t8-,9-,11?,12?,13+/m0/s1
InChIKeyLLNXHTUNZBWKIO-OTDYXQOOSA-N
XLogP2.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S,4S,6S)-6-tert-butyl-5-fluoro-3,4-dimethyloxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-tert-butyloxan-2-yl]methyl acetate
CID 147386079
(3-acetyloxy-6-bromo-4-fluoro-5-methyloxan-2-yl)methyl acetate
CID 58981665
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11264656
[(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 158494723
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]methyl acetate
CID 11062516
ethane;(4-fluoro-3-methyl-5-oxooxolan-2-yl)methyl acetate;formaldehyde
CID 143726042
[(2R,3R,4S,6S)-3,4,6-triacetyloxy-5-(18F)fluorooxan-2-yl]methyl acetate
CID 11068051
[(3R,6S)-4,5,6-triacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 134850004
[(2R,3R,4R,5R,6S)-4,5,6-triacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 102239836
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 22870722

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6S)-6-tert-butyl-5-fluoro-3,4-dimethyloxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4S,6S)-6-tert-butyl-5-fluoro-3,4-dimethyloxan-2-yl]methyl acetate (CID 159163704) is [(3S,4S,6S)-6-tert-butyl-5-fluoro-3,4-dimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4S,6S)-6-tert-butyl-5-fluoro-3,4-dimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4S,6S)-6-tert-butyl-5-fluoro-3,4-dimethyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](C(C)(C)C)C(F)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(3S,4S,6S)-6-tert-butyl-5-fluoro-3,4-dimethyloxan-2-yl]methyl acetate?
The InChIKey is LLNXHTUNZBWKIO-OTDYXQOOSA-N. The full InChI is InChI=1S/C14H25FO3/c1-8-9(2)12(15)13(14(4,5)6)18-11(8)7-17-10(3)16/h8-9,11-13H,7H2,1-6H3/t8-,9-,11?,12?,13+/m0/s1.
What are the key properties of [(3S,4S,6S)-6-tert-butyl-5-fluoro-3,4-dimethyloxan-2-yl]methyl acetate?
[(3S,4S,6S)-6-tert-butyl-5-fluoro-3,4-dimethyloxan-2-yl]methyl acetate has a molecular weight of 260.35 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6S)-6-tert-butyl-5-fluoro-3,4-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 159163704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).