(1'R,4'S,12'S)-4'-methylspiro[1,3-dithiane-2,9'-2-oxatricyclo[6.3.1.04,12]dodec-7-ene]-3'-one

C15H20O2S2 — CID 10637706

IUPAC(1'R,4'S,12'S)-4'-methylspiro[1,3-dithiane-2,9'-2-oxatricyclo[6.3.1.04,12]dodec-7-ene]-3'-one
SMILESC[C@]12CCC=C3[C@H]1[C@@H](CCC31SCCCS1)OC2=O
InChIInChI=1S/C15H20O2S2/c1-14-6-2-4-10-12(14)11(17-13(14)16)5-7-15(10)18-8-3-9-19-15/h4,11-12H,2-3,5-9H2,1H3/t11-,12+,14+/m1/s1
InChIKeyQTSMXMLQPXIIIG-DYEKYZERSA-N
MW296.46 g/mol
LogP3.61
Rot. Bonds

About (1'R,4'S,12'S)-4'-methylspiro[1,3-dithiane-2,9'-2-oxatricyclo[6.3.1.04,12]dodec-7-ene]-3'-one

(1'R,4'S,12'S)-4'-methylspiro[1,3-dithiane-2,9'-2-oxatricyclo[6.3.1.04,12]dodec-7-ene]-3'-one (PubChem CID 10637706) has the molecular formula C15H20O2S2 and a molecular weight of 296.46 g/mol. Its IUPAC name is (1'R,4'S,12'S)-4'-methylspiro[1,3-dithiane-2,9'-2-oxatricyclo[6.3.1.04,12]dodec-7-ene]-3'-one.

Molecular Properties

Compound Name(1'R,4'S,12'S)-4'-methylspiro[1,3-dithiane-2,9'-2-oxatricyclo[6.3.1.04,12]dodec-7-ene]-3'-one
PubChem CID10637706
Molecular FormulaC15H20O2S2
Molecular Weight296.46 g/mol
Exact Mass296.09
IUPAC Name(1'R,4'S,12'S)-4'-methylspiro[1,3-dithiane-2,9'-2-oxatricyclo[6.3.1.04,12]dodec-7-ene]-3'-one
SMILESC[C@]12CCC=C3[C@H]1[C@@H](CCC31SCCCS1)OC2=O
InChIInChI=1S/C15H20O2S2/c1-14-6-2-4-10-12(14)11(17-13(14)16)5-7-15(10)18-8-3-9-19-15/h4,11-12H,2-3,5-9H2,1H3/t11-,12+,14+/m1/s1
InChIKeyQTSMXMLQPXIIIG-DYEKYZERSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1'R,4'S,12'S)-4'-methylspiro[1,3-dithiane-2,9'-2-oxatricyclo[6.3.1.04,12]dodec-7-ene]-3'-one?
The IUPAC name of (1'R,4'S,12'S)-4'-methylspiro[1,3-dithiane-2,9'-2-oxatricyclo[6.3.1.04,12]dodec-7-ene]-3'-one (CID 10637706) is (1'R,4'S,12'S)-4'-methylspiro[1,3-dithiane-2,9'-2-oxatricyclo[6.3.1.04,12]dodec-7-ene]-3'-one.
What is the SMILES notation for (1'R,4'S,12'S)-4'-methylspiro[1,3-dithiane-2,9'-2-oxatricyclo[6.3.1.04,12]dodec-7-ene]-3'-one?
The canonical SMILES for (1'R,4'S,12'S)-4'-methylspiro[1,3-dithiane-2,9'-2-oxatricyclo[6.3.1.04,12]dodec-7-ene]-3'-one is C[C@]12CCC=C3[C@H]1[C@@H](CCC31SCCCS1)OC2=O.
What is the InChIKey of (1'R,4'S,12'S)-4'-methylspiro[1,3-dithiane-2,9'-2-oxatricyclo[6.3.1.04,12]dodec-7-ene]-3'-one?
The InChIKey is QTSMXMLQPXIIIG-DYEKYZERSA-N. The full InChI is InChI=1S/C15H20O2S2/c1-14-6-2-4-10-12(14)11(17-13(14)16)5-7-15(10)18-8-3-9-19-15/h4,11-12H,2-3,5-9H2,1H3/t11-,12+,14+/m1/s1.
What are the key properties of (1'R,4'S,12'S)-4'-methylspiro[1,3-dithiane-2,9'-2-oxatricyclo[6.3.1.04,12]dodec-7-ene]-3'-one?
(1'R,4'S,12'S)-4'-methylspiro[1,3-dithiane-2,9'-2-oxatricyclo[6.3.1.04,12]dodec-7-ene]-3'-one has a molecular weight of 296.46 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4'S,12'S)-4'-methylspiro[1,3-dithiane-2,9'-2-oxatricyclo[6.3.1.04,12]dodec-7-ene]-3'-one is sourced from PubChem (CID 10637706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).