methyl (1S,4S,5S,6S,9R,10R,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-10-(hydroxymethyl)-2,10-dimethyl-7-oxo-4-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-6-carboxylate

C24H35F3O9Si — CID 11103622

IUPACmethyl (1S,4S,5S,6S,9R,10R,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-10-(hydroxymethyl)-2,10-dimethyl-7-oxo-4-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-6-carboxylate
SMILESCOC(=O)[C@]12C(=O)C[C@@H]3[C@@H](O)[C@]1(O[C@@]3(C)CO)C(C)=C[C@H](OC(=O)C(F)(F)F)[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H35F3O9Si/c1-12-9-14(34-19(32)24(25,26)27)17(35-37(7,8)20(2,3)4)22(18(31)33-6)15(29)10-13-16(30)23(12,22)36-21(13,5)11-28/h9,13-14,16-17,28,30H,10-11H2,1-8H3/t13-,14+,16-,17-,21+,22-,23-/m1/s1
InChIKeyLRQXFFNZBFAMSR-ILSDBMRESA-N
MW552.62 g/mol
LogP2.44
Rot. Bonds5

About methyl (1S,4S,5S,6S,9R,10R,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-10-(hydroxymethyl)-2,10-dimethyl-7-oxo-4-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-6-carboxylate

methyl (1S,4S,5S,6S,9R,10R,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-10-(hydroxymethyl)-2,10-dimethyl-7-oxo-4-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-6-carboxylate (PubChem CID 11103622) has the molecular formula C24H35F3O9Si and a molecular weight of 552.62 g/mol. Its IUPAC name is methyl (1S,4S,5S,6S,9R,10R,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-10-(hydroxymethyl)-2,10-dimethyl-7-oxo-4-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,5S,6S,9R,10R,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-10-(hydroxymethyl)-2,10-dimethyl-7-oxo-4-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-6-carboxylate
PubChem CID11103622
Molecular FormulaC24H35F3O9Si
Molecular Weight552.62 g/mol
Exact Mass552.20
IUPAC Namemethyl (1S,4S,5S,6S,9R,10R,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-10-(hydroxymethyl)-2,10-dimethyl-7-oxo-4-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-6-carboxylate
SMILESCOC(=O)[C@]12C(=O)C[C@@H]3[C@@H](O)[C@]1(O[C@@]3(C)CO)C(C)=C[C@H](OC(=O)C(F)(F)F)[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H35F3O9Si/c1-12-9-14(34-19(32)24(25,26)27)17(35-37(7,8)20(2,3)4)22(18(31)33-6)15(29)10-13-16(30)23(12,22)36-21(13,5)11-28/h9,13-14,16-17,28,30H,10-11H2,1-8H3/t13-,14+,16-,17-,21+,22-,23-/m1/s1
InChIKeyLRQXFFNZBFAMSR-ILSDBMRESA-N
XLogP2.44
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.62
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,4S,5S,6S,9R,10R,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-10-(hydroxymethyl)-2,10-dimethyl-7-oxo-4-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-6-carboxylate with MolForge

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Related Compounds

(2R)-2-[(1R,3S,4R,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-methoxy-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-5-en-4-yl]-3-methoxypropanoic acid
CID 134942838
4,6-Dihydroxy-5,12-bis(methoxymethyl)-15-(2-methoxy-1-triethylsilyloxyethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one
CID 123983314
(1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-dihydroxy-5,12-bis(methoxymethyl)-15-[(1R)-2-methoxy-1-triethylsilyloxyethyl]-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one
CID 140745511
(1S,4S,7S,10R,13R,14S)-13,14-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione
CID 10880920
(1S,4S,7S,10R,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione
CID 10905646
(1S,4S,5R,6S,9S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-7-methyl-4-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,6]dodec-7-ene-2,11-dione
CID 10938441
methyl (1aS,4R,4aS,7R,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1a-methyl-7-[(2S)-2-methyloxiran-2-yl]-5-oxo-4,6,7,8-tetrahydronaphtho[1,8a-b]oxirene-4a-carboxylate
CID 11026525
methyl (1aS,4R,4aS,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1a-methyl-5-oxo-7-prop-1-en-2-yl-4,6,7,8-tetrahydronaphtho[1,8a-b]oxirene-4a-carboxylate
CID 11069875
(1S,4S,7S,8S,10R,13R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-8,13-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-en-6-one
CID 11811681
(1S,4R,7S,10R,13R,14S)-13,14-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione
CID 23228999
(1S,4R,7S,8S,10R,13R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-8,13-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-en-6-one
CID 23281634
(2S)-2-[(1R,3S,4R,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-methoxy-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-5-en-4-yl]-3-methoxypropanoic acid
CID 46188650

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,5S,6S,9R,10R,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-10-(hydroxymethyl)-2,10-dimethyl-7-oxo-4-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-6-carboxylate?
The IUPAC name of methyl (1S,4S,5S,6S,9R,10R,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-10-(hydroxymethyl)-2,10-dimethyl-7-oxo-4-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-6-carboxylate (CID 11103622) is methyl (1S,4S,5S,6S,9R,10R,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-10-(hydroxymethyl)-2,10-dimethyl-7-oxo-4-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-6-carboxylate.
What is the SMILES notation for methyl (1S,4S,5S,6S,9R,10R,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-10-(hydroxymethyl)-2,10-dimethyl-7-oxo-4-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-6-carboxylate?
The canonical SMILES for methyl (1S,4S,5S,6S,9R,10R,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-10-(hydroxymethyl)-2,10-dimethyl-7-oxo-4-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-6-carboxylate is COC(=O)[C@]12C(=O)C[C@@H]3[C@@H](O)[C@]1(O[C@@]3(C)CO)C(C)=C[C@H](OC(=O)C(F)(F)F)[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1S,4S,5S,6S,9R,10R,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-10-(hydroxymethyl)-2,10-dimethyl-7-oxo-4-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-6-carboxylate?
The InChIKey is LRQXFFNZBFAMSR-ILSDBMRESA-N. The full InChI is InChI=1S/C24H35F3O9Si/c1-12-9-14(34-19(32)24(25,26)27)17(35-37(7,8)20(2,3)4)22(18(31)33-6)15(29)10-13-16(30)23(12,22)36-21(13,5)11-28/h9,13-14,16-17,28,30H,10-11H2,1-8H3/t13-,14+,16-,17-,21+,22-,23-/m1/s1.
What are the key properties of methyl (1S,4S,5S,6S,9R,10R,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-10-(hydroxymethyl)-2,10-dimethyl-7-oxo-4-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-6-carboxylate?
methyl (1S,4S,5S,6S,9R,10R,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-10-(hydroxymethyl)-2,10-dimethyl-7-oxo-4-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-6-carboxylate has a molecular weight of 552.62 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,5S,6S,9R,10R,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-10-(hydroxymethyl)-2,10-dimethyl-7-oxo-4-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-6-carboxylate is sourced from PubChem (CID 11103622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).