(1S,2S,4S,12S)-3,3,12-trimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-8-en-11-one

C15H20O2 — CID 102446059

IUPAC(1S,2S,4S,12S)-3,3,12-trimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-8-en-11-one
SMILESC=C1CC[C@H]2[C@@H]([C@@H]3C1=COC(=O)[C@H]3C)C2(C)C
InChIInChI=1S/C15H20O2/c1-8-5-6-11-13(15(11,3)4)12-9(2)14(16)17-7-10(8)12/h7,9,11-13H,1,5-6H2,2-4H3/t9-,11-,12-,13-/m0/s1
InChIKeyLXPUJSMWDAWZIJ-BQUFFADESA-N
MW232.32 g/mol
LogP3.30
Rot. Bonds

About (1S,2S,4S,12S)-3,3,12-trimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-8-en-11-one

(1S,2S,4S,12S)-3,3,12-trimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-8-en-11-one (PubChem CID 102446059) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (1S,2S,4S,12S)-3,3,12-trimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-8-en-11-one.

Molecular Properties

Compound Name(1S,2S,4S,12S)-3,3,12-trimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-8-en-11-one
PubChem CID102446059
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(1S,2S,4S,12S)-3,3,12-trimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-8-en-11-one
SMILESC=C1CC[C@H]2[C@@H]([C@@H]3C1=COC(=O)[C@H]3C)C2(C)C
InChIInChI=1S/C15H20O2/c1-8-5-6-11-13(15(11,3)4)12-9(2)14(16)17-7-10(8)12/h7,9,11-13H,1,5-6H2,2-4H3/t9-,11-,12-,13-/m0/s1
InChIKeyLXPUJSMWDAWZIJ-BQUFFADESA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,12S)-3,3,12-trimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-8-en-11-one?
The IUPAC name of (1S,2S,4S,12S)-3,3,12-trimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-8-en-11-one (CID 102446059) is (1S,2S,4S,12S)-3,3,12-trimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-8-en-11-one.
What is the SMILES notation for (1S,2S,4S,12S)-3,3,12-trimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-8-en-11-one?
The canonical SMILES for (1S,2S,4S,12S)-3,3,12-trimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-8-en-11-one is C=C1CC[C@H]2[C@@H]([C@@H]3C1=COC(=O)[C@H]3C)C2(C)C.
What is the InChIKey of (1S,2S,4S,12S)-3,3,12-trimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-8-en-11-one?
The InChIKey is LXPUJSMWDAWZIJ-BQUFFADESA-N. The full InChI is InChI=1S/C15H20O2/c1-8-5-6-11-13(15(11,3)4)12-9(2)14(16)17-7-10(8)12/h7,9,11-13H,1,5-6H2,2-4H3/t9-,11-,12-,13-/m0/s1.
What are the key properties of (1S,2S,4S,12S)-3,3,12-trimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-8-en-11-one?
(1S,2S,4S,12S)-3,3,12-trimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-8-en-11-one has a molecular weight of 232.32 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,12S)-3,3,12-trimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-8-en-11-one is sourced from PubChem (CID 102446059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).