(1'S,2S,6'S,8'R)-4'-hydroxyspiro[oxirane-2,9'-tricyclo[6.2.2.01,6]dodec-11-ene]-10'-one

C13H16O3 — CID 135022848

IUPAC(1'S,2S,6'S,8'R)-4'-hydroxyspiro[oxirane-2,9'-tricyclo[6.2.2.01,6]dodec-11-ene]-10'-one
SMILESO=C1[C@@]2(CO2)[C@H]2C=C[C@@]13CCC(O)C[C@@H]3C2
InChIInChI=1S/C13H16O3/c14-10-2-4-12-3-1-8(5-9(12)6-10)13(7-16-13)11(12)15/h1,3,8-10,14H,2,4-7H2/t8-,9-,10?,12-,13+/m0/s1
InChIKeyQZICBLLXDCWGAH-CPUAZNTOSA-N
MW220.27 g/mol
LogP1.06
Rot. Bonds

About (1'S,2S,6'S,8'R)-4'-hydroxyspiro[oxirane-2,9'-tricyclo[6.2.2.01,6]dodec-11-ene]-10'-one

(1'S,2S,6'S,8'R)-4'-hydroxyspiro[oxirane-2,9'-tricyclo[6.2.2.01,6]dodec-11-ene]-10'-one (PubChem CID 135022848) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (1'S,2S,6'S,8'R)-4'-hydroxyspiro[oxirane-2,9'-tricyclo[6.2.2.01,6]dodec-11-ene]-10'-one.

Molecular Properties

Compound Name(1'S,2S,6'S,8'R)-4'-hydroxyspiro[oxirane-2,9'-tricyclo[6.2.2.01,6]dodec-11-ene]-10'-one
PubChem CID135022848
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(1'S,2S,6'S,8'R)-4'-hydroxyspiro[oxirane-2,9'-tricyclo[6.2.2.01,6]dodec-11-ene]-10'-one
SMILESO=C1[C@@]2(CO2)[C@H]2C=C[C@@]13CCC(O)C[C@@H]3C2
InChIInChI=1S/C13H16O3/c14-10-2-4-12-3-1-8(5-9(12)6-10)13(7-16-13)11(12)15/h1,3,8-10,14H,2,4-7H2/t8-,9-,10?,12-,13+/m0/s1
InChIKeyQZICBLLXDCWGAH-CPUAZNTOSA-N
XLogP1.06
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'S,2S,6'S,8'R)-4'-hydroxyspiro[oxirane-2,9'-tricyclo[6.2.2.01,6]dodec-11-ene]-10'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Yucalexin A19
CID 14191212
(2S,4aR,4bR,5S,7S,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one
CID 162869084
tagalsin W
CID 163114943
(1'S,6'R,8'R)-2'-hydroxyspiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-9'-one
CID 72197419
(1'R,6'R,8'R)-spiro[oxirane-2,10'-tricyclo[6.2.2.01,6]dodec-11-ene]-2',9'-dione
CID 102494464
(1'R,2R,4'R,6'R,8'S)-4'-hydroxyspiro[oxirane-2,9'-tricyclo[6.2.2.01,6]dodec-11-ene]-10'-one
CID 139191338
(6R,9R,16S)-6,16-dihydroxy-16-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-11-one
CID 10759166
7-Hydroxy-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 14356277
3alpha,16-Dihydroxy-5beta,8alpha,9beta,10alpha,12alpha-atis-13-en-2-one
CID 162956261
8-hydroxy-2-[(1S)-1-hydroxyethyl]-2,4b,7,8,10a-pentamethyl-5,6,7,8a,9,10-hexahydro-4aH-phenanthren-1-one
CID 53913020
(8S)-5-hydroxy-8-[(2R)-2-[(2R)-2-(2-hydroxyacetyl)oxiran-2-yl]propyl]-4a-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-one
CID 163883294
(1R,2S,7S,9R,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-5-en-11-one
CID 10424329

Frequently Asked Questions

What is the IUPAC name of (1'S,2S,6'S,8'R)-4'-hydroxyspiro[oxirane-2,9'-tricyclo[6.2.2.01,6]dodec-11-ene]-10'-one?
The IUPAC name of (1'S,2S,6'S,8'R)-4'-hydroxyspiro[oxirane-2,9'-tricyclo[6.2.2.01,6]dodec-11-ene]-10'-one (CID 135022848) is (1'S,2S,6'S,8'R)-4'-hydroxyspiro[oxirane-2,9'-tricyclo[6.2.2.01,6]dodec-11-ene]-10'-one.
What is the SMILES notation for (1'S,2S,6'S,8'R)-4'-hydroxyspiro[oxirane-2,9'-tricyclo[6.2.2.01,6]dodec-11-ene]-10'-one?
The canonical SMILES for (1'S,2S,6'S,8'R)-4'-hydroxyspiro[oxirane-2,9'-tricyclo[6.2.2.01,6]dodec-11-ene]-10'-one is O=C1[C@@]2(CO2)[C@H]2C=C[C@@]13CCC(O)C[C@@H]3C2.
What is the InChIKey of (1'S,2S,6'S,8'R)-4'-hydroxyspiro[oxirane-2,9'-tricyclo[6.2.2.01,6]dodec-11-ene]-10'-one?
The InChIKey is QZICBLLXDCWGAH-CPUAZNTOSA-N. The full InChI is InChI=1S/C13H16O3/c14-10-2-4-12-3-1-8(5-9(12)6-10)13(7-16-13)11(12)15/h1,3,8-10,14H,2,4-7H2/t8-,9-,10?,12-,13+/m0/s1.
What are the key properties of (1'S,2S,6'S,8'R)-4'-hydroxyspiro[oxirane-2,9'-tricyclo[6.2.2.01,6]dodec-11-ene]-10'-one?
(1'S,2S,6'S,8'R)-4'-hydroxyspiro[oxirane-2,9'-tricyclo[6.2.2.01,6]dodec-11-ene]-10'-one has a molecular weight of 220.27 g/mol, XLogP of 1.06, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2S,6'S,8'R)-4'-hydroxyspiro[oxirane-2,9'-tricyclo[6.2.2.01,6]dodec-11-ene]-10'-one is sourced from PubChem (CID 135022848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).