(1S,5S,8S)-10,10-dimethoxy-5-methyltricyclo[6.2.2.01,6]dodec-2-ene-4,9-dione

C15H20O4 — CID 50993052

IUPAC(1S,5S,8S)-10,10-dimethoxy-5-methyltricyclo[6.2.2.01,6]dodec-2-ene-4,9-dione
SMILESCOC1(OC)C(=O)[C@H]2CC[C@@]13C=CC(=O)[C@@H](C)C3C2
InChIInChI=1S/C15H20O4/c1-9-11-8-10-4-6-14(11,7-5-12(9)16)15(18-2,19-3)13(10)17/h5,7,9-11H,4,6,8H2,1-3H3/t9-,10-,11?,14-/m0/s1
InChIKeyLWKRNTDHCZBJQQ-IZUDUTOVSA-N
MW264.32 g/mol
LogP1.74
Rot. Bonds2

About (1S,5S,8S)-10,10-dimethoxy-5-methyltricyclo[6.2.2.01,6]dodec-2-ene-4,9-dione

(1S,5S,8S)-10,10-dimethoxy-5-methyltricyclo[6.2.2.01,6]dodec-2-ene-4,9-dione (PubChem CID 50993052) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (1S,5S,8S)-10,10-dimethoxy-5-methyltricyclo[6.2.2.01,6]dodec-2-ene-4,9-dione.

Molecular Properties

Compound Name(1S,5S,8S)-10,10-dimethoxy-5-methyltricyclo[6.2.2.01,6]dodec-2-ene-4,9-dione
PubChem CID50993052
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(1S,5S,8S)-10,10-dimethoxy-5-methyltricyclo[6.2.2.01,6]dodec-2-ene-4,9-dione
SMILESCOC1(OC)C(=O)[C@H]2CC[C@@]13C=CC(=O)[C@@H](C)C3C2
InChIInChI=1S/C15H20O4/c1-9-11-8-10-4-6-14(11,7-5-12(9)16)15(18-2,19-3)13(10)17/h5,7,9-11H,4,6,8H2,1-3H3/t9-,10-,11?,14-/m0/s1
InChIKeyLWKRNTDHCZBJQQ-IZUDUTOVSA-N
XLogP1.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,5S,8S)-10,10-dimethoxy-5-methyltricyclo[6.2.2.01,6]dodec-2-ene-4,9-dione with MolForge

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Related Compounds

(1R,3R,6R,8R)-3-hydroxy-6,8-dimethyltricyclo[5.3.1.03,8]undecan-2-one
CID 134857045
1,4a,5,7-tetramethyl-1,5,8,8a-tetrahydronaphthalen-2-one
CID 23102998
5,6-dimethylcyclohex-2-ene-1,4-dione
CID 130037029
1,6-dihydroxy-6-methoxytricyclo[6.2.2.02,7]dodeca-2(7),4-dien-3-one
CID 5314640
5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 163044596
methyl (4aR,7R,8aS)-7-chloro-4a-methyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 11821225
[(1S,2R,3S,7S,10R,11S,14S,15S)-2,15-dimethyl-4-oxo-14-pentacyclo[8.7.0.02,7.03,7.011,15]heptadec-5-enyl] acetate
CID 90470925
[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-methoxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
CID 57397729
8-methyl-1,4-dioxaspiro[4.4]nonan-9-one
CID 11062628
(1R,5S,6S,9R)-5,9-dimethyl-8,10-dioxatricyclo[7.2.1.01,6]dodec-2-en-4-one
CID 139249540
[(1S,3S,7S,8S,11S,12S,14S,16R)-15-[(4R)-5-methoxy-4-methyl-3-methylidene-2-oxopentyl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
CID 70204373
6-methyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
CID 19835402

Frequently Asked Questions

What is the IUPAC name of (1S,5S,8S)-10,10-dimethoxy-5-methyltricyclo[6.2.2.01,6]dodec-2-ene-4,9-dione?
The IUPAC name of (1S,5S,8S)-10,10-dimethoxy-5-methyltricyclo[6.2.2.01,6]dodec-2-ene-4,9-dione (CID 50993052) is (1S,5S,8S)-10,10-dimethoxy-5-methyltricyclo[6.2.2.01,6]dodec-2-ene-4,9-dione.
What is the SMILES notation for (1S,5S,8S)-10,10-dimethoxy-5-methyltricyclo[6.2.2.01,6]dodec-2-ene-4,9-dione?
The canonical SMILES for (1S,5S,8S)-10,10-dimethoxy-5-methyltricyclo[6.2.2.01,6]dodec-2-ene-4,9-dione is COC1(OC)C(=O)[C@H]2CC[C@@]13C=CC(=O)[C@@H](C)C3C2.
What is the InChIKey of (1S,5S,8S)-10,10-dimethoxy-5-methyltricyclo[6.2.2.01,6]dodec-2-ene-4,9-dione?
The InChIKey is LWKRNTDHCZBJQQ-IZUDUTOVSA-N. The full InChI is InChI=1S/C15H20O4/c1-9-11-8-10-4-6-14(11,7-5-12(9)16)15(18-2,19-3)13(10)17/h5,7,9-11H,4,6,8H2,1-3H3/t9-,10-,11?,14-/m0/s1.
What are the key properties of (1S,5S,8S)-10,10-dimethoxy-5-methyltricyclo[6.2.2.01,6]dodec-2-ene-4,9-dione?
(1S,5S,8S)-10,10-dimethoxy-5-methyltricyclo[6.2.2.01,6]dodec-2-ene-4,9-dione has a molecular weight of 264.32 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8S)-10,10-dimethoxy-5-methyltricyclo[6.2.2.01,6]dodec-2-ene-4,9-dione is sourced from PubChem (CID 50993052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).