(1R,8S)-10,10-dimethoxytricyclo[6.2.2.01,6]dodec-2-en-9-one

C14H20O3 — CID 134964258

IUPAC(1R,8S)-10,10-dimethoxytricyclo[6.2.2.01,6]dodec-2-en-9-one
SMILESCOC1(OC)C(=O)[C@H]2CC[C@@]13C=CCCC3C2
InChIInChI=1S/C14H20O3/c1-16-14(17-2)12(15)10-6-8-13(14)7-4-3-5-11(13)9-10/h4,7,10-11H,3,5-6,8-9H2,1-2H3/t10-,11?,13+/m0/s1
InChIKeyKPDKQHDTVZDORX-CCQDYZPNSA-N
MW236.31 g/mol
LogP2.31
Rot. Bonds2

About (1R,8S)-10,10-dimethoxytricyclo[6.2.2.01,6]dodec-2-en-9-one

(1R,8S)-10,10-dimethoxytricyclo[6.2.2.01,6]dodec-2-en-9-one (PubChem CID 134964258) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1R,8S)-10,10-dimethoxytricyclo[6.2.2.01,6]dodec-2-en-9-one.

Molecular Properties

Compound Name(1R,8S)-10,10-dimethoxytricyclo[6.2.2.01,6]dodec-2-en-9-one
PubChem CID134964258
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1R,8S)-10,10-dimethoxytricyclo[6.2.2.01,6]dodec-2-en-9-one
SMILESCOC1(OC)C(=O)[C@H]2CC[C@@]13C=CCCC3C2
InChIInChI=1S/C14H20O3/c1-16-14(17-2)12(15)10-6-8-13(14)7-4-3-5-11(13)9-10/h4,7,10-11H,3,5-6,8-9H2,1-2H3/t10-,11?,13+/m0/s1
InChIKeyKPDKQHDTVZDORX-CCQDYZPNSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-Hydroxy-13,13-dimethoxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-dien-14-one
CID 134953420
(1S,2R,8R)-2-hydroxy-10,10-dimethoxytricyclo[6.2.2.01,6]dodec-11-en-9-one
CID 134964279
(1S,3R,7S,8R)-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 11020091
(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-en-2-one
CID 11241838
3-(Cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 58587091
3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 58587109
3-(Cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 58587133
2-Methoxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 58587134
2-Hydroxy-7-methyltricyclo[6.2.2.02,7]dodec-9-en-3-one
CID 163723701
(2-Acetyl-2-bicyclo[2.2.2]oct-5-enyl) adamantane-1-carboxylate
CID 164930092
(1S,2S,7R,8S)-3,3,10,10-tetramethoxy-7,11-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
CID 10711901
(1R,4R,7S)-7-ethenyl-3,3-dimethoxy-5,7-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 10933486

Frequently Asked Questions

What is the IUPAC name of (1R,8S)-10,10-dimethoxytricyclo[6.2.2.01,6]dodec-2-en-9-one?
The IUPAC name of (1R,8S)-10,10-dimethoxytricyclo[6.2.2.01,6]dodec-2-en-9-one (CID 134964258) is (1R,8S)-10,10-dimethoxytricyclo[6.2.2.01,6]dodec-2-en-9-one.
What is the SMILES notation for (1R,8S)-10,10-dimethoxytricyclo[6.2.2.01,6]dodec-2-en-9-one?
The canonical SMILES for (1R,8S)-10,10-dimethoxytricyclo[6.2.2.01,6]dodec-2-en-9-one is COC1(OC)C(=O)[C@H]2CC[C@@]13C=CCCC3C2.
What is the InChIKey of (1R,8S)-10,10-dimethoxytricyclo[6.2.2.01,6]dodec-2-en-9-one?
The InChIKey is KPDKQHDTVZDORX-CCQDYZPNSA-N. The full InChI is InChI=1S/C14H20O3/c1-16-14(17-2)12(15)10-6-8-13(14)7-4-3-5-11(13)9-10/h4,7,10-11H,3,5-6,8-9H2,1-2H3/t10-,11?,13+/m0/s1.
What are the key properties of (1R,8S)-10,10-dimethoxytricyclo[6.2.2.01,6]dodec-2-en-9-one?
(1R,8S)-10,10-dimethoxytricyclo[6.2.2.01,6]dodec-2-en-9-one has a molecular weight of 236.31 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-10,10-dimethoxytricyclo[6.2.2.01,6]dodec-2-en-9-one is sourced from PubChem (CID 134964258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).