(3S,5R)-3-pentyl-2-oxaspiro[4.4]nonan-9-one

C13H22O2 — CID 46896868

IUPAC(3S,5R)-3-pentyl-2-oxaspiro[4.4]nonan-9-one
SMILESCCCCC[C@H]1C[C@]2(CCCC2=O)CO1
InChIInChI=1S/C13H22O2/c1-2-3-4-6-11-9-13(10-15-11)8-5-7-12(13)14/h11H,2-10H2,1H3/t11-,13+/m0/s1
InChIKeyPJFDXIWTMXJWLL-WCQYABFASA-N
MW210.32 g/mol
LogP3.10
Rot. Bonds4

About (3S,5R)-3-pentyl-2-oxaspiro[4.4]nonan-9-one

(3S,5R)-3-pentyl-2-oxaspiro[4.4]nonan-9-one (PubChem CID 46896868) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (3S,5R)-3-pentyl-2-oxaspiro[4.4]nonan-9-one.

Molecular Properties

Compound Name(3S,5R)-3-pentyl-2-oxaspiro[4.4]nonan-9-one
PubChem CID46896868
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(3S,5R)-3-pentyl-2-oxaspiro[4.4]nonan-9-one
SMILESCCCCC[C@H]1C[C@]2(CCCC2=O)CO1
InChIInChI=1S/C13H22O2/c1-2-3-4-6-11-9-13(10-15-11)8-5-7-12(13)14/h11H,2-10H2,1H3/t11-,13+/m0/s1
InChIKeyPJFDXIWTMXJWLL-WCQYABFASA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-pentyl-2-oxaspiro[4.4]nonan-9-one?
The IUPAC name of (3S,5R)-3-pentyl-2-oxaspiro[4.4]nonan-9-one (CID 46896868) is (3S,5R)-3-pentyl-2-oxaspiro[4.4]nonan-9-one.
What is the SMILES notation for (3S,5R)-3-pentyl-2-oxaspiro[4.4]nonan-9-one?
The canonical SMILES for (3S,5R)-3-pentyl-2-oxaspiro[4.4]nonan-9-one is CCCCC[C@H]1C[C@]2(CCCC2=O)CO1.
What is the InChIKey of (3S,5R)-3-pentyl-2-oxaspiro[4.4]nonan-9-one?
The InChIKey is PJFDXIWTMXJWLL-WCQYABFASA-N. The full InChI is InChI=1S/C13H22O2/c1-2-3-4-6-11-9-13(10-15-11)8-5-7-12(13)14/h11H,2-10H2,1H3/t11-,13+/m0/s1.
What are the key properties of (3S,5R)-3-pentyl-2-oxaspiro[4.4]nonan-9-one?
(3S,5R)-3-pentyl-2-oxaspiro[4.4]nonan-9-one has a molecular weight of 210.32 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-pentyl-2-oxaspiro[4.4]nonan-9-one is sourced from PubChem (CID 46896868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).