ethyl (7R)-8-fluoro-7-methyl-1,4-dioxaspiro[4.5]dec-8-ene-7-carboxylate

C12H17FO4 — CID 175983312

IUPACethyl (7R)-8-fluoro-7-methyl-1,4-dioxaspiro[4.5]dec-8-ene-7-carboxylate
SMILESCCOC(=O)[C@@]1(C)CC2(CC=C1F)OCCO2
InChIInChI=1S/C12H17FO4/c1-3-15-10(14)11(2)8-12(5-4-9(11)13)16-6-7-17-12/h4H,3,5-8H2,1-2H3/t11-/m0/s1
InChIKeyKHSMJZNUGILILG-NSHDSACASA-N
MW244.26 g/mol
LogP1.95
Rot. Bonds2

About ethyl (7R)-8-fluoro-7-methyl-1,4-dioxaspiro[4.5]dec-8-ene-7-carboxylate

ethyl (7R)-8-fluoro-7-methyl-1,4-dioxaspiro[4.5]dec-8-ene-7-carboxylate (PubChem CID 175983312) has the molecular formula C12H17FO4 and a molecular weight of 244.26 g/mol. Its IUPAC name is ethyl (7R)-8-fluoro-7-methyl-1,4-dioxaspiro[4.5]dec-8-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl (7R)-8-fluoro-7-methyl-1,4-dioxaspiro[4.5]dec-8-ene-7-carboxylate
PubChem CID175983312
Molecular FormulaC12H17FO4
Molecular Weight244.26 g/mol
Exact Mass244.11
IUPAC Nameethyl (7R)-8-fluoro-7-methyl-1,4-dioxaspiro[4.5]dec-8-ene-7-carboxylate
SMILESCCOC(=O)[C@@]1(C)CC2(CC=C1F)OCCO2
InChIInChI=1S/C12H17FO4/c1-3-15-10(14)11(2)8-12(5-4-9(11)13)16-6-7-17-12/h4H,3,5-8H2,1-2H3/t11-/m0/s1
InChIKeyKHSMJZNUGILILG-NSHDSACASA-N
XLogP1.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (7R)-8-fluoro-7-methyl-1,4-dioxaspiro[4.5]dec-8-ene-7-carboxylate?
The IUPAC name of ethyl (7R)-8-fluoro-7-methyl-1,4-dioxaspiro[4.5]dec-8-ene-7-carboxylate (CID 175983312) is ethyl (7R)-8-fluoro-7-methyl-1,4-dioxaspiro[4.5]dec-8-ene-7-carboxylate.
What is the SMILES notation for ethyl (7R)-8-fluoro-7-methyl-1,4-dioxaspiro[4.5]dec-8-ene-7-carboxylate?
The canonical SMILES for ethyl (7R)-8-fluoro-7-methyl-1,4-dioxaspiro[4.5]dec-8-ene-7-carboxylate is CCOC(=O)[C@@]1(C)CC2(CC=C1F)OCCO2.
What is the InChIKey of ethyl (7R)-8-fluoro-7-methyl-1,4-dioxaspiro[4.5]dec-8-ene-7-carboxylate?
The InChIKey is KHSMJZNUGILILG-NSHDSACASA-N. The full InChI is InChI=1S/C12H17FO4/c1-3-15-10(14)11(2)8-12(5-4-9(11)13)16-6-7-17-12/h4H,3,5-8H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (7R)-8-fluoro-7-methyl-1,4-dioxaspiro[4.5]dec-8-ene-7-carboxylate?
ethyl (7R)-8-fluoro-7-methyl-1,4-dioxaspiro[4.5]dec-8-ene-7-carboxylate has a molecular weight of 244.26 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7R)-8-fluoro-7-methyl-1,4-dioxaspiro[4.5]dec-8-ene-7-carboxylate is sourced from PubChem (CID 175983312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).