(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

C13H16O3 — CID 139191338

IUPAC(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
SMILESO=C1[C@@]23C=C[C@H](C[C@@H]2C[C@H](O)CC3)[C@@]12CO2
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+/m1/s1
InChIKeyQZICBLLXDCWGAH-NPNZPCOPSA-N
MW220.27 g/mol
LogP1.06
Rot. Bonds

About (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

(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 (PubChem CID 139191338) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139191338
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(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
SMILESO=C1[C@@]23C=C[C@H](C[C@@H]2C[C@H](O)CC3)[C@@]12CO2
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+/m1/s1
InChIKeyQZICBLLXDCWGAH-NPNZPCOPSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@@]23C=C[C@H](C[C@@H]2C[C@H](O)CC3)[C@@]12CO2.
What is the InChIKey of (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?
The InChIKey is QZICBLLXDCWGAH-NPNZPCOPSA-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+/m1/s1.
What are the key properties of (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?
(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 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'R,2R,4'R,6'R,8'S)-4'-hydroxyspiro[oxirane-2,9'-tricyclo[6.2.2.01,6]dodec-11-ene]-10'-one is sourced from PubChem (CID 139191338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).