methyl 2-[(1R,4R,8R,9R,12R)-4,8-dimethyl-10-methylidene-3-oxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodec-5-en-9-yl]acetate

C23H36O5Si — CID 174021846

IUPACmethyl 2-[(1R,4R,8R,9R,12R)-4,8-dimethyl-10-methylidene-3-oxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodec-5-en-9-yl]acetate
SMILESC=C1C(O[Si](CC)(CC)CC)[C@@H]2OC(=O)[C@]3(C)C=CC[C@@](C)([C@@H]23)[C@H]1CC(=O)OC
InChIInChI=1S/C23H36O5Si/c1-8-29(9-2,10-3)28-18-15(4)16(14-17(24)26-7)22(5)12-11-13-23(6)20(22)19(18)27-21(23)25/h11,13,16,18-20H,4,8-10,12,14H2,1-3,5-7H3/t16-,18?,19-,20+,22+,23+/m0/s1
InChIKeyCAOULRQGQICWKR-CZWPSWFYSA-N
MW420.62 g/mol
LogP4.64
Rot. Bonds7

About methyl 2-[(1R,4R,8R,9R,12R)-4,8-dimethyl-10-methylidene-3-oxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodec-5-en-9-yl]acetate

methyl 2-[(1R,4R,8R,9R,12R)-4,8-dimethyl-10-methylidene-3-oxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodec-5-en-9-yl]acetate (PubChem CID 174021846) has the molecular formula C23H36O5Si and a molecular weight of 420.62 g/mol. Its IUPAC name is methyl 2-[(1R,4R,8R,9R,12R)-4,8-dimethyl-10-methylidene-3-oxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodec-5-en-9-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,4R,8R,9R,12R)-4,8-dimethyl-10-methylidene-3-oxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodec-5-en-9-yl]acetate
PubChem CID174021846
Molecular FormulaC23H36O5Si
Molecular Weight420.62 g/mol
Exact Mass420.23
IUPAC Namemethyl 2-[(1R,4R,8R,9R,12R)-4,8-dimethyl-10-methylidene-3-oxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodec-5-en-9-yl]acetate
SMILESC=C1C(O[Si](CC)(CC)CC)[C@@H]2OC(=O)[C@]3(C)C=CC[C@@](C)([C@@H]23)[C@H]1CC(=O)OC
InChIInChI=1S/C23H36O5Si/c1-8-29(9-2,10-3)28-18-15(4)16(14-17(24)26-7)22(5)12-11-13-23(6)20(22)19(18)27-21(23)25/h11,13,16,18-20H,4,8-10,12,14H2,1-3,5-7H3/t16-,18?,19-,20+,22+,23+/m0/s1
InChIKeyCAOULRQGQICWKR-CZWPSWFYSA-N
XLogP4.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.62
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,4R,8R,9R,12R)-4,8-dimethyl-10-methylidene-3-oxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodec-5-en-9-yl]acetate with MolForge

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Related Compounds

(1R,4S,7Z,10S)-4-methyl-10-tri(propan-2-yl)silyloxyspiro[3-oxatricyclo[5.4.2.04,12]tridec-7-ene-13,1'-cyclopropane]-2-one
CID 146020424
[(1R,4S,7R,9S,12R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-10-en-9-yl] acetate
CID 154716462
ethyl (1R,4S,5R,6S,12S)-9,9-dimethyl-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate
CID 162411362
(3aR,5aR,6S,8S,9aR,9bR)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-5,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one
CID 166441854
[(3aS,5aR,7R,8R,9aS,9bR)-7,9b-dimethyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-8-yl] acetate
CID 162948775
Methyl 2-(4,8-dimethyl-10-methylidene-3-oxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodec-5-en-9-yl)acetate
CID 172184756
methyl (1R,4aR,5S,7S,8R,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-4-oxo-7,8-bis(trimethylsilyloxy)-5,7,8,8a-tetrahydronaphthalene-1-carboxylate
CID 172184762
methyl 2-[(1R,4S,8S,9R,11R,12R)-4,8-dimethyl-3,5,10-trioxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodec-6-en-9-yl]acetate
CID 172184776
methyl 2-[(1R,4R,8S,9R,11R,12R)-4,8-dimethyl-3,7,10-trioxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodec-5-en-9-yl]acetate
CID 172184781
methyl 2-[(1R,4R,8S,9R,12R)-4,8-dimethyl-3,7,10-trioxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodec-5-en-9-yl]acetate
CID 174021823
methyl 2-[(1R,4R,8S,9R,12R)-4,8-dimethyl-3,10-dioxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodec-6-en-9-yl]acetate
CID 174021828
methyl 2-[(1R,4R,8S,9R,12R)-4,8-dimethyl-3,10-dioxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodec-5-en-9-yl]acetate
CID 174021829

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,4R,8R,9R,12R)-4,8-dimethyl-10-methylidene-3-oxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodec-5-en-9-yl]acetate?
The IUPAC name of methyl 2-[(1R,4R,8R,9R,12R)-4,8-dimethyl-10-methylidene-3-oxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodec-5-en-9-yl]acetate (CID 174021846) is methyl 2-[(1R,4R,8R,9R,12R)-4,8-dimethyl-10-methylidene-3-oxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodec-5-en-9-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,4R,8R,9R,12R)-4,8-dimethyl-10-methylidene-3-oxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodec-5-en-9-yl]acetate?
The canonical SMILES for methyl 2-[(1R,4R,8R,9R,12R)-4,8-dimethyl-10-methylidene-3-oxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodec-5-en-9-yl]acetate is C=C1C(O[Si](CC)(CC)CC)[C@@H]2OC(=O)[C@]3(C)C=CC[C@@](C)([C@@H]23)[C@H]1CC(=O)OC.
What is the InChIKey of methyl 2-[(1R,4R,8R,9R,12R)-4,8-dimethyl-10-methylidene-3-oxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodec-5-en-9-yl]acetate?
The InChIKey is CAOULRQGQICWKR-CZWPSWFYSA-N. The full InChI is InChI=1S/C23H36O5Si/c1-8-29(9-2,10-3)28-18-15(4)16(14-17(24)26-7)22(5)12-11-13-23(6)20(22)19(18)27-21(23)25/h11,13,16,18-20H,4,8-10,12,14H2,1-3,5-7H3/t16-,18?,19-,20+,22+,23+/m0/s1.
What are the key properties of methyl 2-[(1R,4R,8R,9R,12R)-4,8-dimethyl-10-methylidene-3-oxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodec-5-en-9-yl]acetate?
methyl 2-[(1R,4R,8R,9R,12R)-4,8-dimethyl-10-methylidene-3-oxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodec-5-en-9-yl]acetate has a molecular weight of 420.62 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,4R,8R,9R,12R)-4,8-dimethyl-10-methylidene-3-oxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodec-5-en-9-yl]acetate is sourced from PubChem (CID 174021846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).