(1R,4R)-1-ethoxy-5-oxaspiro[3.4]octan-3-one

C9H14O3 — CID 97184545

IUPAC(1R,4R)-1-ethoxy-5-oxaspiro[3.4]octan-3-one
SMILESCCO[C@@H]1CC(=O)[C@@]12CCCO2
InChIInChI=1S/C9H14O3/c1-2-11-8-6-7(10)9(8)4-3-5-12-9/h8H,2-6H2,1H3/t8-,9+/m1/s1
InChIKeyGSYAMIGDGVVWAF-BDAKNGLRSA-N
MW170.21 g/mol
LogP0.91
Rot. Bonds2

About (1R,4R)-1-ethoxy-5-oxaspiro[3.4]octan-3-one

(1R,4R)-1-ethoxy-5-oxaspiro[3.4]octan-3-one (PubChem CID 97184545) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (1R,4R)-1-ethoxy-5-oxaspiro[3.4]octan-3-one.

Molecular Properties

Compound Name(1R,4R)-1-ethoxy-5-oxaspiro[3.4]octan-3-one
PubChem CID97184545
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(1R,4R)-1-ethoxy-5-oxaspiro[3.4]octan-3-one
SMILESCCO[C@@H]1CC(=O)[C@@]12CCCO2
InChIInChI=1S/C9H14O3/c1-2-11-8-6-7(10)9(8)4-3-5-12-9/h8H,2-6H2,1H3/t8-,9+/m1/s1
InChIKeyGSYAMIGDGVVWAF-BDAKNGLRSA-N
XLogP0.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-1-ethoxy-5-oxaspiro[3.4]octan-3-one?
The IUPAC name of (1R,4R)-1-ethoxy-5-oxaspiro[3.4]octan-3-one (CID 97184545) is (1R,4R)-1-ethoxy-5-oxaspiro[3.4]octan-3-one.
What is the SMILES notation for (1R,4R)-1-ethoxy-5-oxaspiro[3.4]octan-3-one?
The canonical SMILES for (1R,4R)-1-ethoxy-5-oxaspiro[3.4]octan-3-one is CCO[C@@H]1CC(=O)[C@@]12CCCO2.
What is the InChIKey of (1R,4R)-1-ethoxy-5-oxaspiro[3.4]octan-3-one?
The InChIKey is GSYAMIGDGVVWAF-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-11-8-6-7(10)9(8)4-3-5-12-9/h8H,2-6H2,1H3/t8-,9+/m1/s1.
What are the key properties of (1R,4R)-1-ethoxy-5-oxaspiro[3.4]octan-3-one?
(1R,4R)-1-ethoxy-5-oxaspiro[3.4]octan-3-one has a molecular weight of 170.21 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-1-ethoxy-5-oxaspiro[3.4]octan-3-one is sourced from PubChem (CID 97184545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).