ethyl (2R,3S,4R)-4-methyl-1-oxaspiro[2.5]octane-2-carboxylate

C11H18O3 — CID 124709124

IUPACethyl (2R,3S,4R)-4-methyl-1-oxaspiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@]12CCCC[C@H]2C
InChIInChI=1S/C11H18O3/c1-3-13-10(12)9-11(14-9)7-5-4-6-8(11)2/h8-9H,3-7H2,1-2H3/t8-,9+,11+/m1/s1
InChIKeyHBAIKPKIFFOGJJ-YWVKMMECSA-N
MW198.26 g/mol
LogP1.90
Rot. Bonds2

About ethyl (2R,3S,4R)-4-methyl-1-oxaspiro[2.5]octane-2-carboxylate

ethyl (2R,3S,4R)-4-methyl-1-oxaspiro[2.5]octane-2-carboxylate (PubChem CID 124709124) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl (2R,3S,4R)-4-methyl-1-oxaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S,4R)-4-methyl-1-oxaspiro[2.5]octane-2-carboxylate
PubChem CID124709124
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl (2R,3S,4R)-4-methyl-1-oxaspiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@]12CCCC[C@H]2C
InChIInChI=1S/C11H18O3/c1-3-13-10(12)9-11(14-9)7-5-4-6-8(11)2/h8-9H,3-7H2,1-2H3/t8-,9+,11+/m1/s1
InChIKeyHBAIKPKIFFOGJJ-YWVKMMECSA-N
XLogP1.90
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
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 ethyl (2R,3S,4R)-4-methyl-1-oxaspiro[2.5]octane-2-carboxylate?
The IUPAC name of ethyl (2R,3S,4R)-4-methyl-1-oxaspiro[2.5]octane-2-carboxylate (CID 124709124) is ethyl (2R,3S,4R)-4-methyl-1-oxaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S,4R)-4-methyl-1-oxaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for ethyl (2R,3S,4R)-4-methyl-1-oxaspiro[2.5]octane-2-carboxylate is CCOC(=O)[C@@H]1O[C@]12CCCC[C@H]2C.
What is the InChIKey of ethyl (2R,3S,4R)-4-methyl-1-oxaspiro[2.5]octane-2-carboxylate?
The InChIKey is HBAIKPKIFFOGJJ-YWVKMMECSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-13-10(12)9-11(14-9)7-5-4-6-8(11)2/h8-9H,3-7H2,1-2H3/t8-,9+,11+/m1/s1.
What are the key properties of ethyl (2R,3S,4R)-4-methyl-1-oxaspiro[2.5]octane-2-carboxylate?
ethyl (2R,3S,4R)-4-methyl-1-oxaspiro[2.5]octane-2-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,4R)-4-methyl-1-oxaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 124709124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).