ethyl 2,2-dimethylspiro[3H-chromene-4,3'-oxirane]-2'-carboxylate

C15H18O4 — CID 81136584

IUPACethyl 2,2-dimethylspiro[3H-chromene-4,3'-oxirane]-2'-carboxylate
SMILESCCOC(=O)C1OC12CC(C)(C)Oc1ccccc12
InChIInChI=1S/C15H18O4/c1-4-17-13(16)12-15(19-12)9-14(2,3)18-11-8-6-5-7-10(11)15/h5-8,12H,4,9H2,1-3H3
InChIKeyARSLCKIUVPFRAQ-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.40
Rot. Bonds2

About ethyl 2,2-dimethylspiro[3H-chromene-4,3'-oxirane]-2'-carboxylate

ethyl 2,2-dimethylspiro[3H-chromene-4,3'-oxirane]-2'-carboxylate (PubChem CID 81136584) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl 2,2-dimethylspiro[3H-chromene-4,3'-oxirane]-2'-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-dimethylspiro[3H-chromene-4,3'-oxirane]-2'-carboxylate
PubChem CID81136584
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Nameethyl 2,2-dimethylspiro[3H-chromene-4,3'-oxirane]-2'-carboxylate
SMILESCCOC(=O)C1OC12CC(C)(C)Oc1ccccc12
InChIInChI=1S/C15H18O4/c1-4-17-13(16)12-15(19-12)9-14(2,3)18-11-8-6-5-7-10(11)15/h5-8,12H,4,9H2,1-3H3
InChIKeyARSLCKIUVPFRAQ-UHFFFAOYSA-N
XLogP2.40
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.40
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethylspiro[3H-chromene-4,3'-oxirane]-2'-carboxylate?
The IUPAC name of ethyl 2,2-dimethylspiro[3H-chromene-4,3'-oxirane]-2'-carboxylate (CID 81136584) is ethyl 2,2-dimethylspiro[3H-chromene-4,3'-oxirane]-2'-carboxylate.
What is the SMILES notation for ethyl 2,2-dimethylspiro[3H-chromene-4,3'-oxirane]-2'-carboxylate?
The canonical SMILES for ethyl 2,2-dimethylspiro[3H-chromene-4,3'-oxirane]-2'-carboxylate is CCOC(=O)C1OC12CC(C)(C)Oc1ccccc12.
What is the InChIKey of ethyl 2,2-dimethylspiro[3H-chromene-4,3'-oxirane]-2'-carboxylate?
The InChIKey is ARSLCKIUVPFRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-4-17-13(16)12-15(19-12)9-14(2,3)18-11-8-6-5-7-10(11)15/h5-8,12H,4,9H2,1-3H3.
What are the key properties of ethyl 2,2-dimethylspiro[3H-chromene-4,3'-oxirane]-2'-carboxylate?
ethyl 2,2-dimethylspiro[3H-chromene-4,3'-oxirane]-2'-carboxylate has a molecular weight of 262.31 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethylspiro[3H-chromene-4,3'-oxirane]-2'-carboxylate is sourced from PubChem (CID 81136584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).