methyl 4'-methylspiro[2H-1-benzofuran-3,1'-cyclohexane]-2-carboxylate

C16H20O3 — CID 13299907

IUPACmethyl 4'-methylspiro[2H-1-benzofuran-3,1'-cyclohexane]-2-carboxylate
SMILESCOC(=O)C1Oc2ccccc2C12CCC(C)CC2
InChIInChI=1S/C16H20O3/c1-11-7-9-16(10-8-11)12-5-3-4-6-13(12)19-14(16)15(17)18-2/h3-6,11,14H,7-10H2,1-2H3
InChIKeyBVTJDZSIZNBYAF-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.07
Rot. Bonds1

About methyl 4'-methylspiro[2H-1-benzofuran-3,1'-cyclohexane]-2-carboxylate

methyl 4'-methylspiro[2H-1-benzofuran-3,1'-cyclohexane]-2-carboxylate (PubChem CID 13299907) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl 4'-methylspiro[2H-1-benzofuran-3,1'-cyclohexane]-2-carboxylate.

Molecular Properties

Compound Namemethyl 4'-methylspiro[2H-1-benzofuran-3,1'-cyclohexane]-2-carboxylate
PubChem CID13299907
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Namemethyl 4'-methylspiro[2H-1-benzofuran-3,1'-cyclohexane]-2-carboxylate
SMILESCOC(=O)C1Oc2ccccc2C12CCC(C)CC2
InChIInChI=1S/C16H20O3/c1-11-7-9-16(10-8-11)12-5-3-4-6-13(12)19-14(16)15(17)18-2/h3-6,11,14H,7-10H2,1-2H3
InChIKeyBVTJDZSIZNBYAF-UHFFFAOYSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4'-methylspiro[2H-1-benzofuran-3,1'-cyclohexane]-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxylate
CID 71193421
methyl spiro[2,3-dihydrochromene-4,2'-oxirane]-2-carboxylate
CID 135042959
ethyl (2S,3R)-3-hydroxy-3-methyl-2H-1-benzofuran-2-carboxylate
CID 15643807
methyl 1,2-dimethoxyspiro[benzo[d][1,3]benzodioxocine-5,1'-cyclopropane]-11-carboxylate
CID 19812674
methyl 3-(2-bromophenyl)-3-methyloxirane-2-carboxylate
CID 66438046
methyl 2-methyl-4-oxo-2,3-dihydrochromene-3-carboxylate
CID 14887955
methyl 5-phenyl-1-oxaspiro[2.3]hexane-2-carboxylate
CID 165444368
1-(2-methoxyphenyl)-4-methylcyclohexan-1-ol
CID 60794785
1-O'-tert-butyl 2-O-methyl (2S)-spiro[2,3-dihydrochromene-4,4'-piperidine]-1',2-dicarboxylate
CID 125247753
1-O'-tert-butyl 2-O-methyl spiro[2,3-dihydrochromene-4,4'-piperidine]-1',2-dicarboxylate
CID 131638046
methyl (3S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate
CID 137392124
methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 2090947

Frequently Asked Questions

What is the IUPAC name of methyl 4'-methylspiro[2H-1-benzofuran-3,1'-cyclohexane]-2-carboxylate?
The IUPAC name of methyl 4'-methylspiro[2H-1-benzofuran-3,1'-cyclohexane]-2-carboxylate (CID 13299907) is methyl 4'-methylspiro[2H-1-benzofuran-3,1'-cyclohexane]-2-carboxylate.
What is the SMILES notation for methyl 4'-methylspiro[2H-1-benzofuran-3,1'-cyclohexane]-2-carboxylate?
The canonical SMILES for methyl 4'-methylspiro[2H-1-benzofuran-3,1'-cyclohexane]-2-carboxylate is COC(=O)C1Oc2ccccc2C12CCC(C)CC2.
What is the InChIKey of methyl 4'-methylspiro[2H-1-benzofuran-3,1'-cyclohexane]-2-carboxylate?
The InChIKey is BVTJDZSIZNBYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-11-7-9-16(10-8-11)12-5-3-4-6-13(12)19-14(16)15(17)18-2/h3-6,11,14H,7-10H2,1-2H3.
What are the key properties of methyl 4'-methylspiro[2H-1-benzofuran-3,1'-cyclohexane]-2-carboxylate?
methyl 4'-methylspiro[2H-1-benzofuran-3,1'-cyclohexane]-2-carboxylate has a molecular weight of 260.33 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4'-methylspiro[2H-1-benzofuran-3,1'-cyclohexane]-2-carboxylate is sourced from PubChem (CID 13299907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).