[(1S,5R,6R,9S)-2,6,10,10-tetramethyl-4,7-dioxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate

C17H22O5 — CID 15517958

IUPAC[(1S,5R,6R,9S)-2,6,10,10-tetramethyl-4,7-dioxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)C=C(C)[C@@]23C[C@@H](CC(=O)[C@]12C)C(C)(C)O3
InChIInChI=1S/C17H22O5/c1-9-6-12(19)14(21-10(2)18)16(5)13(20)7-11-8-17(9,16)22-15(11,3)4/h6,11,14H,7-8H2,1-5H3/t11-,14+,16-,17+/m1/s1
InChIKeyFLWBYWJQSISHHE-HWHUXHBOSA-N
MW306.36 g/mol
LogP1.98
Rot. Bonds1

About [(1S,5R,6R,9S)-2,6,10,10-tetramethyl-4,7-dioxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate

[(1S,5R,6R,9S)-2,6,10,10-tetramethyl-4,7-dioxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate (PubChem CID 15517958) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is [(1S,5R,6R,9S)-2,6,10,10-tetramethyl-4,7-dioxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate.

Molecular Properties

Compound Name[(1S,5R,6R,9S)-2,6,10,10-tetramethyl-4,7-dioxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate
PubChem CID15517958
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name[(1S,5R,6R,9S)-2,6,10,10-tetramethyl-4,7-dioxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)C=C(C)[C@@]23C[C@@H](CC(=O)[C@]12C)C(C)(C)O3
InChIInChI=1S/C17H22O5/c1-9-6-12(19)14(21-10(2)18)16(5)13(20)7-11-8-17(9,16)22-15(11,3)4/h6,11,14H,7-8H2,1-5H3/t11-,14+,16-,17+/m1/s1
InChIKeyFLWBYWJQSISHHE-HWHUXHBOSA-N
XLogP1.98
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,5R,6R,9S)-2,6,10,10-tetramethyl-4,7-dioxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate with MolForge

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Related Compounds

[(1S,5S,6R,7S,8S,9R)-8-acetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] furan-3-carboxylate
CID 102103035
[(1R,4R,6R,9R)-4-ethoxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methyl acetate
CID 142122560
[(1R,5R,6S)-5,6-dihydroxy-4-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl] acetate
CID 102222775
[(1S,4S,5S,6R,7S,9R)-5-acetyloxy-4-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] benzoate
CID 23255277
[(1S,4S)-2,2,4-trimethyl-6-oxocyclohexyl] acetate
CID 71394308
[(1S,2S,4R)-1-methyl-6-oxo-2-bicyclo[2.2.2]octanyl] acetate
CID 11298521
[(1S,2S,4S,5R,6S,7S,9R,12S)-5,7-diacetyloxy-2,4,12-trihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
CID 101244118
[(4S,4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] acetate
CID 162954825
[(1S,2S,4R)-1,7,7-trimethyl-6-oxo-2-bicyclo[2.2.1]heptanyl] propanoate
CID 101126195
(1,7,7-trimethyl-6-oxo-2-bicyclo[2.2.1]heptanyl) propanoate
CID 170691195
[4-[(1R,2R,4S,7R,8S,11R,12R,13S)-13-methoxy-1,8,12,13,15,15-hexamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-7-yl]-5-oxo-2H-furan-2-yl] acetate
CID 10816101
[(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[(6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methoxy]oxan-4-yl] acetate
CID 10187584

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6R,9S)-2,6,10,10-tetramethyl-4,7-dioxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate?
The IUPAC name of [(1S,5R,6R,9S)-2,6,10,10-tetramethyl-4,7-dioxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate (CID 15517958) is [(1S,5R,6R,9S)-2,6,10,10-tetramethyl-4,7-dioxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate.
What is the SMILES notation for [(1S,5R,6R,9S)-2,6,10,10-tetramethyl-4,7-dioxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate?
The canonical SMILES for [(1S,5R,6R,9S)-2,6,10,10-tetramethyl-4,7-dioxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate is CC(=O)O[C@H]1C(=O)C=C(C)[C@@]23C[C@@H](CC(=O)[C@]12C)C(C)(C)O3.
What is the InChIKey of [(1S,5R,6R,9S)-2,6,10,10-tetramethyl-4,7-dioxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate?
The InChIKey is FLWBYWJQSISHHE-HWHUXHBOSA-N. The full InChI is InChI=1S/C17H22O5/c1-9-6-12(19)14(21-10(2)18)16(5)13(20)7-11-8-17(9,16)22-15(11,3)4/h6,11,14H,7-8H2,1-5H3/t11-,14+,16-,17+/m1/s1.
What are the key properties of [(1S,5R,6R,9S)-2,6,10,10-tetramethyl-4,7-dioxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate?
[(1S,5R,6R,9S)-2,6,10,10-tetramethyl-4,7-dioxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate has a molecular weight of 306.36 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6R,9S)-2,6,10,10-tetramethyl-4,7-dioxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate is sourced from PubChem (CID 15517958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).