methyl 2'-methylspiro[bicyclo[4.2.0]octane-7,3'-oxirane]-2'-carboxylate

C12H18O3 — CID 165444299

IUPACmethyl 2'-methylspiro[bicyclo[4.2.0]octane-7,3'-oxirane]-2'-carboxylate
SMILESCOC(=O)C1(C)OC12CC1CCCCC12
InChIInChI=1S/C12H18O3/c1-11(10(13)14-2)12(15-11)7-8-5-3-4-6-9(8)12/h8-9H,3-7H2,1-2H3
InChIKeyPFFJCDANZPITOI-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.90
Rot. Bonds1

About methyl 2'-methylspiro[bicyclo[4.2.0]octane-7,3'-oxirane]-2'-carboxylate

methyl 2'-methylspiro[bicyclo[4.2.0]octane-7,3'-oxirane]-2'-carboxylate (PubChem CID 165444299) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl 2'-methylspiro[bicyclo[4.2.0]octane-7,3'-oxirane]-2'-carboxylate.

Molecular Properties

Compound Namemethyl 2'-methylspiro[bicyclo[4.2.0]octane-7,3'-oxirane]-2'-carboxylate
PubChem CID165444299
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl 2'-methylspiro[bicyclo[4.2.0]octane-7,3'-oxirane]-2'-carboxylate
SMILESCOC(=O)C1(C)OC12CC1CCCCC12
InChIInChI=1S/C12H18O3/c1-11(10(13)14-2)12(15-11)7-8-5-3-4-6-9(8)12/h8-9H,3-7H2,1-2H3
InChIKeyPFFJCDANZPITOI-UHFFFAOYSA-N
XLogP1.90
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.90
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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Frequently Asked Questions

What is the IUPAC name of methyl 2'-methylspiro[bicyclo[4.2.0]octane-7,3'-oxirane]-2'-carboxylate?
The IUPAC name of methyl 2'-methylspiro[bicyclo[4.2.0]octane-7,3'-oxirane]-2'-carboxylate (CID 165444299) is methyl 2'-methylspiro[bicyclo[4.2.0]octane-7,3'-oxirane]-2'-carboxylate.
What is the SMILES notation for methyl 2'-methylspiro[bicyclo[4.2.0]octane-7,3'-oxirane]-2'-carboxylate?
The canonical SMILES for methyl 2'-methylspiro[bicyclo[4.2.0]octane-7,3'-oxirane]-2'-carboxylate is COC(=O)C1(C)OC12CC1CCCCC12.
What is the InChIKey of methyl 2'-methylspiro[bicyclo[4.2.0]octane-7,3'-oxirane]-2'-carboxylate?
The InChIKey is PFFJCDANZPITOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-11(10(13)14-2)12(15-11)7-8-5-3-4-6-9(8)12/h8-9H,3-7H2,1-2H3.
What are the key properties of methyl 2'-methylspiro[bicyclo[4.2.0]octane-7,3'-oxirane]-2'-carboxylate?
methyl 2'-methylspiro[bicyclo[4.2.0]octane-7,3'-oxirane]-2'-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2'-methylspiro[bicyclo[4.2.0]octane-7,3'-oxirane]-2'-carboxylate is sourced from PubChem (CID 165444299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).