methyl 2'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate

C16H20O3 — CID 79298955

IUPACmethyl 2'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate
SMILESCOC(=O)C1(C(C)C)OC12CCCc1ccccc12
InChIInChI=1S/C16H20O3/c1-11(2)16(14(17)18-3)15(19-16)10-6-8-12-7-4-5-9-13(12)15/h4-5,7,9,11H,6,8,10H2,1-3H3
InChIKeyJVESNEVEFISFBA-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.82
Rot. Bonds2

About methyl 2'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate

methyl 2'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate (PubChem CID 79298955) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl 2'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate.

Molecular Properties

Compound Namemethyl 2'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate
PubChem CID79298955
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Namemethyl 2'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate
SMILESCOC(=O)C1(C(C)C)OC12CCCc1ccccc12
InChIInChI=1S/C16H20O3/c1-11(2)16(14(17)18-3)15(19-16)10-6-8-12-7-4-5-9-13(12)15/h4-5,7,9,11H,6,8,10H2,1-3H3
InChIKeyJVESNEVEFISFBA-UHFFFAOYSA-N
XLogP2.82
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2'-propan-2-ylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,3'-oxirane]-2'-carboxylate
CID 79298542
methyl 1-(2-methylpropylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 54895148
methyl 1'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylate
CID 122463415
methyl 7-bromo-2'-propan-2-ylspiro[2,4-dihydro-1H-naphthalene-3,3'-oxirane]-2'-carboxylate
CID 79298958
methyl 1-hydroxy-2,3-dihydroindene-1-carboxylate
CID 62213056
methyl 3-phenyl-2,3-di(propan-2-yl)oxirane-2-carboxylate
CID 79299180
methyl 1-(cyclopropylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 60797313
methyl (1R)-1-amino-2,3-dihydroindene-1-carboxylate
CID 67850264
methyl 2-propan-2-yl-1-oxaspiro[2.5]octane-2-carboxylate
CID 79298854
1-propan-2-yloxy-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 114991852
dimethyl tetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-1,8-dicarboxylate
CID 102099332
methyl 1-(2-azidoethylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 66191017

Frequently Asked Questions

What is the IUPAC name of methyl 2'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate?
The IUPAC name of methyl 2'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate (CID 79298955) is methyl 2'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate.
What is the SMILES notation for methyl 2'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate?
The canonical SMILES for methyl 2'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate is COC(=O)C1(C(C)C)OC12CCCc1ccccc12.
What is the InChIKey of methyl 2'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate?
The InChIKey is JVESNEVEFISFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-11(2)16(14(17)18-3)15(19-16)10-6-8-12-7-4-5-9-13(12)15/h4-5,7,9,11H,6,8,10H2,1-3H3.
What are the key properties of methyl 2'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate?
methyl 2'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate has a molecular weight of 260.33 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate is sourced from PubChem (CID 79298955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).