(2S,3S)-2-phenyl-5-oxaspiro[2.5]oct-7-en-4-one

C13H12O2 — CID 102153001

IUPAC(2S,3S)-2-phenyl-5-oxaspiro[2.5]oct-7-en-4-one
SMILESO=C1OCC=C[C@]12C[C@H]2c1ccccc1
InChIInChI=1S/C13H12O2/c14-12-13(7-4-8-15-12)9-11(13)10-5-2-1-3-6-10/h1-7,11H,8-9H2/t11-,13+/m0/s1
InChIKeyQZWXVYSEUKNHIK-WCQYABFASA-N
MW200.24 g/mol
LogP2.27
Rot. Bonds1

About (2S,3S)-2-phenyl-5-oxaspiro[2.5]oct-7-en-4-one

(2S,3S)-2-phenyl-5-oxaspiro[2.5]oct-7-en-4-one (PubChem CID 102153001) has the molecular formula C13H12O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is (2S,3S)-2-phenyl-5-oxaspiro[2.5]oct-7-en-4-one.

Molecular Properties

Compound Name(2S,3S)-2-phenyl-5-oxaspiro[2.5]oct-7-en-4-one
PubChem CID102153001
Molecular FormulaC13H12O2
Molecular Weight200.24 g/mol
Exact Mass200.08
IUPAC Name(2S,3S)-2-phenyl-5-oxaspiro[2.5]oct-7-en-4-one
SMILESO=C1OCC=C[C@]12C[C@H]2c1ccccc1
InChIInChI=1S/C13H12O2/c14-12-13(7-4-8-15-12)9-11(13)10-5-2-1-3-6-10/h1-7,11H,8-9H2/t11-,13+/m0/s1
InChIKeyQZWXVYSEUKNHIK-WCQYABFASA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-(4-bromophenyl)-5-oxaspiro[2.5]oct-7-en-4-one
CID 102423582
(2R,3R)-2-[(E)-2-phenylethenyl]-5-oxaspiro[2.5]oct-7-en-4-one
CID 102423593
(2S,3S)-2-[(E)-1-phenylprop-1-en-2-yl]-5-oxaspiro[2.5]oct-7-en-4-one
CID 102153003
5-phenyl-2,5-dihydropyran-6-one
CID 57166672
[(2R)-2-bromo-2-methylcyclopropyl]benzene
CID 166445339
[(1S,2R)-2-nitro-2-[(1R,2S)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168607
[(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168606
2-phenylspiro[2.4]heptane-4,7-dione
CID 132603438
(4S)-4-phenyloxolane-2,3-dione
CID 129383036
(10R)-3,3-dimethyl-10-phenyl-11-propan-2-yl-2,4-dioxaspiro[5.6]dodec-7-ene-1,5-dione
CID 174192875
8-methylidene-2-phenyl-6-oxaspiro[3.4]octan-5-one
CID 56930378
(3aR,5R,6aR)-5,6a-diphenyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 15259021

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-phenyl-5-oxaspiro[2.5]oct-7-en-4-one?
The IUPAC name of (2S,3S)-2-phenyl-5-oxaspiro[2.5]oct-7-en-4-one (CID 102153001) is (2S,3S)-2-phenyl-5-oxaspiro[2.5]oct-7-en-4-one.
What is the SMILES notation for (2S,3S)-2-phenyl-5-oxaspiro[2.5]oct-7-en-4-one?
The canonical SMILES for (2S,3S)-2-phenyl-5-oxaspiro[2.5]oct-7-en-4-one is O=C1OCC=C[C@]12C[C@H]2c1ccccc1.
What is the InChIKey of (2S,3S)-2-phenyl-5-oxaspiro[2.5]oct-7-en-4-one?
The InChIKey is QZWXVYSEUKNHIK-WCQYABFASA-N. The full InChI is InChI=1S/C13H12O2/c14-12-13(7-4-8-15-12)9-11(13)10-5-2-1-3-6-10/h1-7,11H,8-9H2/t11-,13+/m0/s1.
What are the key properties of (2S,3S)-2-phenyl-5-oxaspiro[2.5]oct-7-en-4-one?
(2S,3S)-2-phenyl-5-oxaspiro[2.5]oct-7-en-4-one has a molecular weight of 200.24 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-phenyl-5-oxaspiro[2.5]oct-7-en-4-one is sourced from PubChem (CID 102153001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).