(1R,6S,8S)-9-methylidenetricyclo[6.2.2.01,6]dodec-2-en-4-one

C13H16O — CID 24808693

IUPAC(1R,6S,8S)-9-methylidenetricyclo[6.2.2.01,6]dodec-2-en-4-one
SMILESC=C1C[C@@]23C=CC(=O)C[C@@H]2C[C@@H]1CC3
InChIInChI=1S/C13H16O/c1-9-8-13-4-2-10(9)6-11(13)7-12(14)3-5-13/h3,5,10-11H,1-2,4,6-8H2/t10-,11-,13+/m0/s1
InChIKeyNCEFRADPUXHRKK-GMXVVIOVSA-N
MW188.27 g/mol
LogP2.88
Rot. Bonds

About (1R,6S,8S)-9-methylidenetricyclo[6.2.2.01,6]dodec-2-en-4-one

(1R,6S,8S)-9-methylidenetricyclo[6.2.2.01,6]dodec-2-en-4-one (PubChem CID 24808693) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is (1R,6S,8S)-9-methylidenetricyclo[6.2.2.01,6]dodec-2-en-4-one.

Molecular Properties

Compound Name(1R,6S,8S)-9-methylidenetricyclo[6.2.2.01,6]dodec-2-en-4-one
PubChem CID24808693
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name(1R,6S,8S)-9-methylidenetricyclo[6.2.2.01,6]dodec-2-en-4-one
SMILESC=C1C[C@@]23C=CC(=O)C[C@@H]2C[C@@H]1CC3
InChIInChI=1S/C13H16O/c1-9-8-13-4-2-10(9)6-11(13)7-12(14)3-5-13/h3,5,10-11H,1-2,4,6-8H2/t10-,11-,13+/m0/s1
InChIKeyNCEFRADPUXHRKK-GMXVVIOVSA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,6S,7R,9R)-7-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodec-2-en-4-one
CID 12002654
3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid
CID 135032378
[(10S)-9-methylidene-4-oxo-10-tricyclo[6.2.2.01,6]dodec-2-enyl] acetate
CID 134859367
(2S)-2-methyl-5-[(1S,5S,6R,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]pentanoic acid
CID 71546129
(1S,5S,6R,8S)-5-methyl-9-methylidene-5-[(E)-3-tribenzylstannylprop-2-enyl]tricyclo[6.2.2.01,6]dodec-2-en-4-one
CID 24899358
5-ethenyl-4,4-dimethoxycyclohex-2-en-1-one
CID 14400674
(4aS,8aS)-4a-methyl-3,4,8,8a-tetrahydro-1H-naphthalene-2,7-dione
CID 11030378
(4aR,8aS)-4a-methyl-3,4,8,8a-tetrahydro-1H-naphthalene-2,7-dione
CID 130985820
(8S,9S,10R,13S,14S)-17-amino-9-fluoro-16-hydroxy-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one
CID 91181037
[2,4-dihydroxy-3-[3-[(1S,5S,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]phenyl] formate
CID 88857664
(4aS,5R,8aS)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 135046117
4a-phenyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 583150

Frequently Asked Questions

What is the IUPAC name of (1R,6S,8S)-9-methylidenetricyclo[6.2.2.01,6]dodec-2-en-4-one?
The IUPAC name of (1R,6S,8S)-9-methylidenetricyclo[6.2.2.01,6]dodec-2-en-4-one (CID 24808693) is (1R,6S,8S)-9-methylidenetricyclo[6.2.2.01,6]dodec-2-en-4-one.
What is the SMILES notation for (1R,6S,8S)-9-methylidenetricyclo[6.2.2.01,6]dodec-2-en-4-one?
The canonical SMILES for (1R,6S,8S)-9-methylidenetricyclo[6.2.2.01,6]dodec-2-en-4-one is C=C1C[C@@]23C=CC(=O)C[C@@H]2C[C@@H]1CC3.
What is the InChIKey of (1R,6S,8S)-9-methylidenetricyclo[6.2.2.01,6]dodec-2-en-4-one?
The InChIKey is NCEFRADPUXHRKK-GMXVVIOVSA-N. The full InChI is InChI=1S/C13H16O/c1-9-8-13-4-2-10(9)6-11(13)7-12(14)3-5-13/h3,5,10-11H,1-2,4,6-8H2/t10-,11-,13+/m0/s1.
What are the key properties of (1R,6S,8S)-9-methylidenetricyclo[6.2.2.01,6]dodec-2-en-4-one?
(1R,6S,8S)-9-methylidenetricyclo[6.2.2.01,6]dodec-2-en-4-one has a molecular weight of 188.27 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,8S)-9-methylidenetricyclo[6.2.2.01,6]dodec-2-en-4-one is sourced from PubChem (CID 24808693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).