methyl 2'-chloro-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxirane]-2'-carboxylate

C12H17ClO3 — CID 165447665

IUPACmethyl 2'-chloro-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxirane]-2'-carboxylate
SMILESCOC(=O)C1(Cl)OC12CCC1CC2C1(C)C
InChIInChI=1S/C12H17ClO3/c1-10(2)7-4-5-11(8(10)6-7)12(13,16-11)9(14)15-3/h7-8H,4-6H2,1-3H3
InChIKeyITHHLKUMFLYJLL-UHFFFAOYSA-N
MW244.72 g/mol
LogP2.32
Rot. Bonds1

About methyl 2'-chloro-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxirane]-2'-carboxylate

methyl 2'-chloro-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxirane]-2'-carboxylate (PubChem CID 165447665) has the molecular formula C12H17ClO3 and a molecular weight of 244.72 g/mol. Its IUPAC name is methyl 2'-chloro-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxirane]-2'-carboxylate.

Molecular Properties

Compound Namemethyl 2'-chloro-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxirane]-2'-carboxylate
PubChem CID165447665
Molecular FormulaC12H17ClO3
Molecular Weight244.72 g/mol
Exact Mass244.09
IUPAC Namemethyl 2'-chloro-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxirane]-2'-carboxylate
SMILESCOC(=O)C1(Cl)OC12CCC1CC2C1(C)C
InChIInChI=1S/C12H17ClO3/c1-10(2)7-4-5-11(8(10)6-7)12(13,16-11)9(14)15-3/h7-8H,4-6H2,1-3H3
InChIKeyITHHLKUMFLYJLL-UHFFFAOYSA-N
XLogP2.32
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2'-chloro-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxirane]-2'-carboxylate?
The IUPAC name of methyl 2'-chloro-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxirane]-2'-carboxylate (CID 165447665) is methyl 2'-chloro-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxirane]-2'-carboxylate.
What is the SMILES notation for methyl 2'-chloro-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxirane]-2'-carboxylate?
The canonical SMILES for methyl 2'-chloro-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxirane]-2'-carboxylate is COC(=O)C1(Cl)OC12CCC1CC2C1(C)C.
What is the InChIKey of methyl 2'-chloro-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxirane]-2'-carboxylate?
The InChIKey is ITHHLKUMFLYJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO3/c1-10(2)7-4-5-11(8(10)6-7)12(13,16-11)9(14)15-3/h7-8H,4-6H2,1-3H3.
What are the key properties of methyl 2'-chloro-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxirane]-2'-carboxylate?
methyl 2'-chloro-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxirane]-2'-carboxylate has a molecular weight of 244.72 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2'-chloro-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxirane]-2'-carboxylate is sourced from PubChem (CID 165447665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).