(1S,2R,6R)-2,9-dimethyltricyclo[4.3.3.01,6]dodec-8-en-7-one

C14H20O — CID 101241761

IUPAC(1S,2R,6R)-2,9-dimethyltricyclo[4.3.3.01,6]dodec-8-en-7-one
SMILESCC1=CC(=O)[C@@]23CCC[C@@H](C)[C@@]12CCC3
InChIInChI=1S/C14H20O/c1-10-5-3-6-13-7-4-8-14(10,13)11(2)9-12(13)15/h9-10H,3-8H2,1-2H3/t10-,13+,14+/m1/s1
InChIKeyCLXVPDRDFDEJNT-SWHYSGLUSA-N
MW204.31 g/mol
LogP3.49
Rot. Bonds

About (1S,2R,6R)-2,9-dimethyltricyclo[4.3.3.01,6]dodec-8-en-7-one

(1S,2R,6R)-2,9-dimethyltricyclo[4.3.3.01,6]dodec-8-en-7-one (PubChem CID 101241761) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is (1S,2R,6R)-2,9-dimethyltricyclo[4.3.3.01,6]dodec-8-en-7-one.

Molecular Properties

Compound Name(1S,2R,6R)-2,9-dimethyltricyclo[4.3.3.01,6]dodec-8-en-7-one
PubChem CID101241761
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name(1S,2R,6R)-2,9-dimethyltricyclo[4.3.3.01,6]dodec-8-en-7-one
SMILESCC1=CC(=O)[C@@]23CCC[C@@H](C)[C@@]12CCC3
InChIInChI=1S/C14H20O/c1-10-5-3-6-13-7-4-8-14(10,13)11(2)9-12(13)15/h9-10H,3-8H2,1-2H3/t10-,13+,14+/m1/s1
InChIKeyCLXVPDRDFDEJNT-SWHYSGLUSA-N
XLogP3.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R)-2,9-dimethyltricyclo[4.3.3.01,6]dodec-8-en-7-one?
The IUPAC name of (1S,2R,6R)-2,9-dimethyltricyclo[4.3.3.01,6]dodec-8-en-7-one (CID 101241761) is (1S,2R,6R)-2,9-dimethyltricyclo[4.3.3.01,6]dodec-8-en-7-one.
What is the SMILES notation for (1S,2R,6R)-2,9-dimethyltricyclo[4.3.3.01,6]dodec-8-en-7-one?
The canonical SMILES for (1S,2R,6R)-2,9-dimethyltricyclo[4.3.3.01,6]dodec-8-en-7-one is CC1=CC(=O)[C@@]23CCC[C@@H](C)[C@@]12CCC3.
What is the InChIKey of (1S,2R,6R)-2,9-dimethyltricyclo[4.3.3.01,6]dodec-8-en-7-one?
The InChIKey is CLXVPDRDFDEJNT-SWHYSGLUSA-N. The full InChI is InChI=1S/C14H20O/c1-10-5-3-6-13-7-4-8-14(10,13)11(2)9-12(13)15/h9-10H,3-8H2,1-2H3/t10-,13+,14+/m1/s1.
What are the key properties of (1S,2R,6R)-2,9-dimethyltricyclo[4.3.3.01,6]dodec-8-en-7-one?
(1S,2R,6R)-2,9-dimethyltricyclo[4.3.3.01,6]dodec-8-en-7-one has a molecular weight of 204.31 g/mol, XLogP of 3.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R)-2,9-dimethyltricyclo[4.3.3.01,6]dodec-8-en-7-one is sourced from PubChem (CID 101241761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).