8-O-ethyl 8-O'-fluoro 1,4-dioxaspiro[4.5]decane-8,8-dicarboxylate

C12H17FO6 — CID 144500134

IUPAC8-O-ethyl 8-O'-fluoro 1,4-dioxaspiro[4.5]decane-8,8-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OF)CCC2(CC1)OCCO2
InChIInChI=1S/C12H17FO6/c1-2-16-9(14)11(10(15)19-13)3-5-12(6-4-11)17-7-8-18-12/h2-8H2,1H3
InChIKeyLVMRKNHMGWMXQN-UHFFFAOYSA-N
MW276.26 g/mol
LogP1.28
Rot. Bonds3

About 8-O-ethyl 8-O'-fluoro 1,4-dioxaspiro[4.5]decane-8,8-dicarboxylate

8-O-ethyl 8-O'-fluoro 1,4-dioxaspiro[4.5]decane-8,8-dicarboxylate (PubChem CID 144500134) has the molecular formula C12H17FO6 and a molecular weight of 276.26 g/mol. Its IUPAC name is 8-O-ethyl 8-O'-fluoro 1,4-dioxaspiro[4.5]decane-8,8-dicarboxylate.

Molecular Properties

Compound Name8-O-ethyl 8-O'-fluoro 1,4-dioxaspiro[4.5]decane-8,8-dicarboxylate
PubChem CID144500134
Molecular FormulaC12H17FO6
Molecular Weight276.26 g/mol
Exact Mass276.10
IUPAC Name8-O-ethyl 8-O'-fluoro 1,4-dioxaspiro[4.5]decane-8,8-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OF)CCC2(CC1)OCCO2
InChIInChI=1S/C12H17FO6/c1-2-16-9(14)11(10(15)19-13)3-5-12(6-4-11)17-7-8-18-12/h2-8H2,1H3
InChIKeyLVMRKNHMGWMXQN-UHFFFAOYSA-N
XLogP1.28
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-O-ethyl 8-O'-fluoro 1,4-dioxaspiro[4.5]decane-8,8-dicarboxylate?
The IUPAC name of 8-O-ethyl 8-O'-fluoro 1,4-dioxaspiro[4.5]decane-8,8-dicarboxylate (CID 144500134) is 8-O-ethyl 8-O'-fluoro 1,4-dioxaspiro[4.5]decane-8,8-dicarboxylate.
What is the SMILES notation for 8-O-ethyl 8-O'-fluoro 1,4-dioxaspiro[4.5]decane-8,8-dicarboxylate?
The canonical SMILES for 8-O-ethyl 8-O'-fluoro 1,4-dioxaspiro[4.5]decane-8,8-dicarboxylate is CCOC(=O)C1(C(=O)OF)CCC2(CC1)OCCO2.
What is the InChIKey of 8-O-ethyl 8-O'-fluoro 1,4-dioxaspiro[4.5]decane-8,8-dicarboxylate?
The InChIKey is LVMRKNHMGWMXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO6/c1-2-16-9(14)11(10(15)19-13)3-5-12(6-4-11)17-7-8-18-12/h2-8H2,1H3.
What are the key properties of 8-O-ethyl 8-O'-fluoro 1,4-dioxaspiro[4.5]decane-8,8-dicarboxylate?
8-O-ethyl 8-O'-fluoro 1,4-dioxaspiro[4.5]decane-8,8-dicarboxylate has a molecular weight of 276.26 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-ethyl 8-O'-fluoro 1,4-dioxaspiro[4.5]decane-8,8-dicarboxylate is sourced from PubChem (CID 144500134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).