[(2R,3S,6R)-6-acetyloxy-3-fluoro-3,7,7-trimethyloxepan-2-yl]methyl acetate

C14H23FO5 — CID 11000766

IUPAC[(2R,3S,6R)-6-acetyloxy-3-fluoro-3,7,7-trimethyloxepan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(C)(C)[C@H](OC(C)=O)CC[C@]1(C)F
InChIInChI=1S/C14H23FO5/c1-9(16)18-8-12-14(5,15)7-6-11(19-10(2)17)13(3,4)20-12/h11-12H,6-8H2,1-5H3/t11-,12-,14+/m1/s1
InChIKeyBEEOVPSWMHHQTE-BZPMIXESSA-N
MW290.33 g/mol
LogP2.17
Rot. Bonds3

About [(2R,3S,6R)-6-acetyloxy-3-fluoro-3,7,7-trimethyloxepan-2-yl]methyl acetate

[(2R,3S,6R)-6-acetyloxy-3-fluoro-3,7,7-trimethyloxepan-2-yl]methyl acetate (PubChem CID 11000766) has the molecular formula C14H23FO5 and a molecular weight of 290.33 g/mol. Its IUPAC name is [(2R,3S,6R)-6-acetyloxy-3-fluoro-3,7,7-trimethyloxepan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6R)-6-acetyloxy-3-fluoro-3,7,7-trimethyloxepan-2-yl]methyl acetate
PubChem CID11000766
Molecular FormulaC14H23FO5
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC Name[(2R,3S,6R)-6-acetyloxy-3-fluoro-3,7,7-trimethyloxepan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(C)(C)[C@H](OC(C)=O)CC[C@]1(C)F
InChIInChI=1S/C14H23FO5/c1-9(16)18-8-12-14(5,15)7-6-11(19-10(2)17)13(3,4)20-12/h11-12H,6-8H2,1-5H3/t11-,12-,14+/m1/s1
InChIKeyBEEOVPSWMHHQTE-BZPMIXESSA-N
XLogP2.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-6-acetyloxy-3-fluoro-3,7,7-trimethyloxepan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6R)-6-acetyloxy-3-fluoro-3,7,7-trimethyloxepan-2-yl]methyl acetate (CID 11000766) is [(2R,3S,6R)-6-acetyloxy-3-fluoro-3,7,7-trimethyloxepan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6R)-6-acetyloxy-3-fluoro-3,7,7-trimethyloxepan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6R)-6-acetyloxy-3-fluoro-3,7,7-trimethyloxepan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(C)(C)[C@H](OC(C)=O)CC[C@]1(C)F.
What is the InChIKey of [(2R,3S,6R)-6-acetyloxy-3-fluoro-3,7,7-trimethyloxepan-2-yl]methyl acetate?
The InChIKey is BEEOVPSWMHHQTE-BZPMIXESSA-N. The full InChI is InChI=1S/C14H23FO5/c1-9(16)18-8-12-14(5,15)7-6-11(19-10(2)17)13(3,4)20-12/h11-12H,6-8H2,1-5H3/t11-,12-,14+/m1/s1.
What are the key properties of [(2R,3S,6R)-6-acetyloxy-3-fluoro-3,7,7-trimethyloxepan-2-yl]methyl acetate?
[(2R,3S,6R)-6-acetyloxy-3-fluoro-3,7,7-trimethyloxepan-2-yl]methyl acetate has a molecular weight of 290.33 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-6-acetyloxy-3-fluoro-3,7,7-trimethyloxepan-2-yl]methyl acetate is sourced from PubChem (CID 11000766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).