ethyl (2S)-1-oxaspiro[2.5]octane-2-carboxylate

C10H16O3 — CID 908432

IUPACethyl (2S)-1-oxaspiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1OC12CCCCC2
InChIInChI=1S/C10H16O3/c1-2-12-9(11)8-10(13-8)6-4-3-5-7-10/h8H,2-7H2,1H3/t8-/m1/s1
InChIKeyMARQMDSVINDKRX-MRVPVSSYSA-N
MW184.23 g/mol
LogP1.65
Rot. Bonds2

About ethyl (2S)-1-oxaspiro[2.5]octane-2-carboxylate

ethyl (2S)-1-oxaspiro[2.5]octane-2-carboxylate (PubChem CID 908432) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is ethyl (2S)-1-oxaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-oxaspiro[2.5]octane-2-carboxylate
PubChem CID908432
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nameethyl (2S)-1-oxaspiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1OC12CCCCC2
InChIInChI=1S/C10H16O3/c1-2-12-9(11)8-10(13-8)6-4-3-5-7-10/h8H,2-7H2,1H3/t8-/m1/s1
InChIKeyMARQMDSVINDKRX-MRVPVSSYSA-N
XLogP1.65
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.65
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 (2S)-1-oxaspiro[2.5]octane-2-carboxylate?
The IUPAC name of ethyl (2S)-1-oxaspiro[2.5]octane-2-carboxylate (CID 908432) is ethyl (2S)-1-oxaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-oxaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-oxaspiro[2.5]octane-2-carboxylate is CCOC(=O)[C@H]1OC12CCCCC2.
What is the InChIKey of ethyl (2S)-1-oxaspiro[2.5]octane-2-carboxylate?
The InChIKey is MARQMDSVINDKRX-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H16O3/c1-2-12-9(11)8-10(13-8)6-4-3-5-7-10/h8H,2-7H2,1H3/t8-/m1/s1.
What are the key properties of ethyl (2S)-1-oxaspiro[2.5]octane-2-carboxylate?
ethyl (2S)-1-oxaspiro[2.5]octane-2-carboxylate has a molecular weight of 184.23 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-oxaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 908432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).