methyl 7-(4-fluorophenyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate

C18H21FO4 — CID 15056961

IUPACmethyl 7-(4-fluorophenyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate
SMILESCOC(=O)C1C(c2ccc(F)cc2)=CC2(CC1(C)C)OCCO2
InChIInChI=1S/C18H21FO4/c1-17(2)11-18(22-8-9-23-18)10-14(15(17)16(20)21-3)12-4-6-13(19)7-5-12/h4-7,10,15H,8-9,11H2,1-3H3
InChIKeyMIHKANYHGMURFN-UHFFFAOYSA-N
MW320.36 g/mol
LogP3.17
Rot. Bonds2

About methyl 7-(4-fluorophenyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate

methyl 7-(4-fluorophenyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate (PubChem CID 15056961) has the molecular formula C18H21FO4 and a molecular weight of 320.36 g/mol. Its IUPAC name is methyl 7-(4-fluorophenyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl 7-(4-fluorophenyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate
PubChem CID15056961
Molecular FormulaC18H21FO4
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Namemethyl 7-(4-fluorophenyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate
SMILESCOC(=O)C1C(c2ccc(F)cc2)=CC2(CC1(C)C)OCCO2
InChIInChI=1S/C18H21FO4/c1-17(2)11-18(22-8-9-23-18)10-14(15(17)16(20)21-3)12-4-6-13(19)7-5-12/h4-7,10,15H,8-9,11H2,1-3H3
InChIKeyMIHKANYHGMURFN-UHFFFAOYSA-N
XLogP3.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 7-(4-fluorophenyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 7-(4-fluorophenyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate?
The IUPAC name of methyl 7-(4-fluorophenyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate (CID 15056961) is methyl 7-(4-fluorophenyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate.
What is the SMILES notation for methyl 7-(4-fluorophenyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate?
The canonical SMILES for methyl 7-(4-fluorophenyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate is COC(=O)C1C(c2ccc(F)cc2)=CC2(CC1(C)C)OCCO2.
What is the InChIKey of methyl 7-(4-fluorophenyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate?
The InChIKey is MIHKANYHGMURFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FO4/c1-17(2)11-18(22-8-9-23-18)10-14(15(17)16(20)21-3)12-4-6-13(19)7-5-12/h4-7,10,15H,8-9,11H2,1-3H3.
What are the key properties of methyl 7-(4-fluorophenyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate?
methyl 7-(4-fluorophenyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate has a molecular weight of 320.36 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4-fluorophenyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carboxylate is sourced from PubChem (CID 15056961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).