methyl spiro[2,3-dihydrochromene-4,2'-oxirane]-2-carboxylate

C12H12O4 — CID 135042959

IUPACmethyl spiro[2,3-dihydrochromene-4,2'-oxirane]-2-carboxylate
SMILESCOC(=O)C1CC2(CO2)c2ccccc2O1
InChIInChI=1S/C12H12O4/c1-14-11(13)10-6-12(7-15-12)8-4-2-3-5-9(8)16-10/h2-5,10H,6-7H2,1H3
InChIKeyRFLKVRYWVGLRGA-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.24
Rot. Bonds1

About methyl spiro[2,3-dihydrochromene-4,2'-oxirane]-2-carboxylate

methyl spiro[2,3-dihydrochromene-4,2'-oxirane]-2-carboxylate (PubChem CID 135042959) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is methyl spiro[2,3-dihydrochromene-4,2'-oxirane]-2-carboxylate.

Molecular Properties

Compound Namemethyl spiro[2,3-dihydrochromene-4,2'-oxirane]-2-carboxylate
PubChem CID135042959
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Namemethyl spiro[2,3-dihydrochromene-4,2'-oxirane]-2-carboxylate
SMILESCOC(=O)C1CC2(CO2)c2ccccc2O1
InChIInChI=1S/C12H12O4/c1-14-11(13)10-6-12(7-15-12)8-4-2-3-5-9(8)16-10/h2-5,10H,6-7H2,1H3
InChIKeyRFLKVRYWVGLRGA-UHFFFAOYSA-N
XLogP1.24
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-O'-tert-butyl 2-O-methyl spiro[2,3-dihydrochromene-4,4'-piperidine]-1',2-dicarboxylate
CID 131638046
1-O'-tert-butyl 2-O-methyl (2S)-spiro[2,3-dihydrochromene-4,4'-piperidine]-1',2-dicarboxylate
CID 125247753
methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 2090947
methyl 4'-methylspiro[2H-1-benzofuran-3,1'-cyclohexane]-2-carboxylate
CID 13299907
methyl 1'-(4-nitro-2-pyridinyl)spiro[2,3-dihydrochromene-4,4'-piperidine]-2-carboxylate
CID 71193436
methyl (2R,4R)-2-methyl-2-(2-methylphenyl)-1,3-dioxolane-4-carboxylate
CID 175000111
methyl (2S)-4-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94014506
methyl 2,3-dihydro-1-benzofuran-2-carboxylate;methyl 2-methyl-3H-1-benzofuran-2-carboxylate
CID 160696115
methyl 4,4-dimethyl-2,3-dihydro-1H-naphthalene-2-carboxylate
CID 11806156
methyl (2S)-6-methoxy-2,3-dihydro-1-benzofuran-2-carboxylate
CID 10703555
(3,3-dimethyl-2H-1-benzofuran-2-yl) acetate
CID 57171732
methyl (2R)-4-(2,2-diphenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 9451729

Frequently Asked Questions

What is the IUPAC name of methyl spiro[2,3-dihydrochromene-4,2'-oxirane]-2-carboxylate?
The IUPAC name of methyl spiro[2,3-dihydrochromene-4,2'-oxirane]-2-carboxylate (CID 135042959) is methyl spiro[2,3-dihydrochromene-4,2'-oxirane]-2-carboxylate.
What is the SMILES notation for methyl spiro[2,3-dihydrochromene-4,2'-oxirane]-2-carboxylate?
The canonical SMILES for methyl spiro[2,3-dihydrochromene-4,2'-oxirane]-2-carboxylate is COC(=O)C1CC2(CO2)c2ccccc2O1.
What is the InChIKey of methyl spiro[2,3-dihydrochromene-4,2'-oxirane]-2-carboxylate?
The InChIKey is RFLKVRYWVGLRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-14-11(13)10-6-12(7-15-12)8-4-2-3-5-9(8)16-10/h2-5,10H,6-7H2,1H3.
What are the key properties of methyl spiro[2,3-dihydrochromene-4,2'-oxirane]-2-carboxylate?
methyl spiro[2,3-dihydrochromene-4,2'-oxirane]-2-carboxylate has a molecular weight of 220.22 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl spiro[2,3-dihydrochromene-4,2'-oxirane]-2-carboxylate is sourced from PubChem (CID 135042959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).