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

C14H23FO6 — CID 11055884

IUPAC[(3R,6S,7R)-6-fluoro-7-(methoxycarbonyloxymethyl)-2,2,6-trimethyloxepan-3-yl] acetate
SMILESCOC(=O)OC[C@H]1OC(C)(C)[C@H](OC(C)=O)CC[C@]1(C)F
InChIInChI=1S/C14H23FO6/c1-9(16)20-10-6-7-14(4,15)11(21-13(10,2)3)8-19-12(17)18-5/h10-11H,6-8H2,1-5H3/t10-,11-,14+/m1/s1
InChIKeyPIGHHHQYWBYKTR-GYSYKLTISA-N
MW306.33 g/mol
LogP2.39
Rot. Bonds3

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

[(3R,6S,7R)-6-fluoro-7-(methoxycarbonyloxymethyl)-2,2,6-trimethyloxepan-3-yl] acetate (PubChem CID 11055884) has the molecular formula C14H23FO6 and a molecular weight of 306.33 g/mol. Its IUPAC name is [(3R,6S,7R)-6-fluoro-7-(methoxycarbonyloxymethyl)-2,2,6-trimethyloxepan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,6S,7R)-6-fluoro-7-(methoxycarbonyloxymethyl)-2,2,6-trimethyloxepan-3-yl] acetate
PubChem CID11055884
Molecular FormulaC14H23FO6
Molecular Weight306.33 g/mol
Exact Mass306.15
IUPAC Name[(3R,6S,7R)-6-fluoro-7-(methoxycarbonyloxymethyl)-2,2,6-trimethyloxepan-3-yl] acetate
SMILESCOC(=O)OC[C@H]1OC(C)(C)[C@H](OC(C)=O)CC[C@]1(C)F
InChIInChI=1S/C14H23FO6/c1-9(16)20-10-6-7-14(4,15)11(21-13(10,2)3)8-19-12(17)18-5/h10-11H,6-8H2,1-5H3/t10-,11-,14+/m1/s1
InChIKeyPIGHHHQYWBYKTR-GYSYKLTISA-N
XLogP2.39
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S,7R)-6-fluoro-7-(methoxycarbonyloxymethyl)-2,2,6-trimethyloxepan-3-yl] acetate?
The IUPAC name of [(3R,6S,7R)-6-fluoro-7-(methoxycarbonyloxymethyl)-2,2,6-trimethyloxepan-3-yl] acetate (CID 11055884) is [(3R,6S,7R)-6-fluoro-7-(methoxycarbonyloxymethyl)-2,2,6-trimethyloxepan-3-yl] acetate.
What is the SMILES notation for [(3R,6S,7R)-6-fluoro-7-(methoxycarbonyloxymethyl)-2,2,6-trimethyloxepan-3-yl] acetate?
The canonical SMILES for [(3R,6S,7R)-6-fluoro-7-(methoxycarbonyloxymethyl)-2,2,6-trimethyloxepan-3-yl] acetate is COC(=O)OC[C@H]1OC(C)(C)[C@H](OC(C)=O)CC[C@]1(C)F.
What is the InChIKey of [(3R,6S,7R)-6-fluoro-7-(methoxycarbonyloxymethyl)-2,2,6-trimethyloxepan-3-yl] acetate?
The InChIKey is PIGHHHQYWBYKTR-GYSYKLTISA-N. The full InChI is InChI=1S/C14H23FO6/c1-9(16)20-10-6-7-14(4,15)11(21-13(10,2)3)8-19-12(17)18-5/h10-11H,6-8H2,1-5H3/t10-,11-,14+/m1/s1.
What are the key properties of [(3R,6S,7R)-6-fluoro-7-(methoxycarbonyloxymethyl)-2,2,6-trimethyloxepan-3-yl] acetate?
[(3R,6S,7R)-6-fluoro-7-(methoxycarbonyloxymethyl)-2,2,6-trimethyloxepan-3-yl] acetate has a molecular weight of 306.33 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S,7R)-6-fluoro-7-(methoxycarbonyloxymethyl)-2,2,6-trimethyloxepan-3-yl] acetate is sourced from PubChem (CID 11055884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).