[(1S,2R,6R,7S,8R,9S)-7,8-dimethoxy-5,9-dimethyl-12-oxo-10-oxatricyclo[7.2.1.01,6]dodec-4-en-2-yl] acetate

C17H24O6 — CID 134864656

IUPAC[(1S,2R,6R,7S,8R,9S)-7,8-dimethoxy-5,9-dimethyl-12-oxo-10-oxatricyclo[7.2.1.01,6]dodec-4-en-2-yl] acetate
SMILESCO[C@@H]1[C@@H](OC)[C@]2(C)OC[C@]3(C2=O)[C@H](OC(C)=O)CC=C(C)[C@@H]13
InChIInChI=1S/C17H24O6/c1-9-6-7-11(23-10(2)18)17-8-22-16(3,15(17)19)14(21-5)13(20-4)12(9)17/h6,11-14H,7-8H2,1-5H3/t11-,12+,13+,14-,16+,17+/m1/s1
InChIKeyDPXQNTKFKSVDEQ-FKKJATDVSA-N
MW324.37 g/mol
LogP1.27
Rot. Bonds3

About [(1S,2R,6R,7S,8R,9S)-7,8-dimethoxy-5,9-dimethyl-12-oxo-10-oxatricyclo[7.2.1.01,6]dodec-4-en-2-yl] acetate

[(1S,2R,6R,7S,8R,9S)-7,8-dimethoxy-5,9-dimethyl-12-oxo-10-oxatricyclo[7.2.1.01,6]dodec-4-en-2-yl] acetate (PubChem CID 134864656) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is [(1S,2R,6R,7S,8R,9S)-7,8-dimethoxy-5,9-dimethyl-12-oxo-10-oxatricyclo[7.2.1.01,6]dodec-4-en-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,6R,7S,8R,9S)-7,8-dimethoxy-5,9-dimethyl-12-oxo-10-oxatricyclo[7.2.1.01,6]dodec-4-en-2-yl] acetate
PubChem CID134864656
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name[(1S,2R,6R,7S,8R,9S)-7,8-dimethoxy-5,9-dimethyl-12-oxo-10-oxatricyclo[7.2.1.01,6]dodec-4-en-2-yl] acetate
SMILESCO[C@@H]1[C@@H](OC)[C@]2(C)OC[C@]3(C2=O)[C@H](OC(C)=O)CC=C(C)[C@@H]13
InChIInChI=1S/C17H24O6/c1-9-6-7-11(23-10(2)18)17-8-22-16(3,15(17)19)14(21-5)13(20-4)12(9)17/h6,11-14H,7-8H2,1-5H3/t11-,12+,13+,14-,16+,17+/m1/s1
InChIKeyDPXQNTKFKSVDEQ-FKKJATDVSA-N
XLogP1.27
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2R,6R,7S,8R,9S)-7,8-dimethoxy-5,9-dimethyl-12-oxo-10-oxatricyclo[7.2.1.01,6]dodec-4-en-2-yl] acetate with MolForge

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Related Compounds

[(1R,2S,9S,10R,11R,12S,13R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate
CID 101384355
(3a,7-dimethyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-4-yl) acetate
CID 4135982
[(3aS,5aS,6S,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] acetate
CID 163014836
[(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] acetate
CID 25171948
[(4aS,8S,8aR,9aS)-3,5,8a-trimethyl-2-oxo-4,4a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-8-yl] acetate
CID 122367736
(9a-hydroxy-3,5,8a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl) acetate
CID 78173140
[(1S,2S,3R,7R,8R,9S,12Z,14R,17S)-7-acetyloxy-2-hydroxy-4,8,12-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-9-yl] acetate
CID 6475699
[(1S,2S,3S,7S,8S,9R,10R,12Z,14S,17R)-2,10-diacetyloxy-9-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-7-yl] acetate
CID 11477661
[(8R)-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl] acetate
CID 91748551
[(1S,2S,4S,5R,7E,9S,11E,14R,15R)-5-acetyloxy-14-hydroxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-9-yl] acetate
CID 16723450
(2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-acetyloxy-5a,9-dimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid
CID 10363911
(8-acetyloxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-9-yl) 4-hydroxy-2-methylbut-2-enoate
CID 163056274

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,7S,8R,9S)-7,8-dimethoxy-5,9-dimethyl-12-oxo-10-oxatricyclo[7.2.1.01,6]dodec-4-en-2-yl] acetate?
The IUPAC name of [(1S,2R,6R,7S,8R,9S)-7,8-dimethoxy-5,9-dimethyl-12-oxo-10-oxatricyclo[7.2.1.01,6]dodec-4-en-2-yl] acetate (CID 134864656) is [(1S,2R,6R,7S,8R,9S)-7,8-dimethoxy-5,9-dimethyl-12-oxo-10-oxatricyclo[7.2.1.01,6]dodec-4-en-2-yl] acetate.
What is the SMILES notation for [(1S,2R,6R,7S,8R,9S)-7,8-dimethoxy-5,9-dimethyl-12-oxo-10-oxatricyclo[7.2.1.01,6]dodec-4-en-2-yl] acetate?
The canonical SMILES for [(1S,2R,6R,7S,8R,9S)-7,8-dimethoxy-5,9-dimethyl-12-oxo-10-oxatricyclo[7.2.1.01,6]dodec-4-en-2-yl] acetate is CO[C@@H]1[C@@H](OC)[C@]2(C)OC[C@]3(C2=O)[C@H](OC(C)=O)CC=C(C)[C@@H]13.
What is the InChIKey of [(1S,2R,6R,7S,8R,9S)-7,8-dimethoxy-5,9-dimethyl-12-oxo-10-oxatricyclo[7.2.1.01,6]dodec-4-en-2-yl] acetate?
The InChIKey is DPXQNTKFKSVDEQ-FKKJATDVSA-N. The full InChI is InChI=1S/C17H24O6/c1-9-6-7-11(23-10(2)18)17-8-22-16(3,15(17)19)14(21-5)13(20-4)12(9)17/h6,11-14H,7-8H2,1-5H3/t11-,12+,13+,14-,16+,17+/m1/s1.
What are the key properties of [(1S,2R,6R,7S,8R,9S)-7,8-dimethoxy-5,9-dimethyl-12-oxo-10-oxatricyclo[7.2.1.01,6]dodec-4-en-2-yl] acetate?
[(1S,2R,6R,7S,8R,9S)-7,8-dimethoxy-5,9-dimethyl-12-oxo-10-oxatricyclo[7.2.1.01,6]dodec-4-en-2-yl] acetate has a molecular weight of 324.37 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R,7S,8R,9S)-7,8-dimethoxy-5,9-dimethyl-12-oxo-10-oxatricyclo[7.2.1.01,6]dodec-4-en-2-yl] acetate is sourced from PubChem (CID 134864656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).