methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate

C24H42O8Si — CID 101066688

IUPACmethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate
SMILESCCC1(CC)O[C@@H]2[C@H](O1)[C@@H]([C@H](C=O)O[Si](C)(C)C(C)(C)C)O[C@H]1CC[C@H](CC(=O)OC)O[C@H]21
InChIInChI=1S/C24H42O8Si/c1-9-24(10-2)30-21-19-16(12-11-15(28-19)13-18(26)27-6)29-20(22(21)31-24)17(14-25)32-33(7,8)23(3,4)5/h14-17,19-22H,9-13H2,1-8H3/t15-,16+,17+,19+,20-,21+,22-/m1/s1
InChIKeyQSSBKKHGXBDHRT-BBHGUYLASA-N
MW486.68 g/mol
LogP3.75
Rot. Bonds8

About methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate

methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate (PubChem CID 101066688) has the molecular formula C24H42O8Si and a molecular weight of 486.68 g/mol. Its IUPAC name is methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate
PubChem CID101066688
Molecular FormulaC24H42O8Si
Molecular Weight486.68 g/mol
Exact Mass486.26
IUPAC Namemethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate
SMILESCCC1(CC)O[C@@H]2[C@H](O1)[C@@H]([C@H](C=O)O[Si](C)(C)C(C)(C)C)O[C@H]1CC[C@H](CC(=O)OC)O[C@H]21
InChIInChI=1S/C24H42O8Si/c1-9-24(10-2)30-21-19-16(12-11-15(28-19)13-18(26)27-6)29-20(22(21)31-24)17(14-25)32-33(7,8)23(3,4)5/h14-17,19-22H,9-13H2,1-8H3/t15-,16+,17+,19+,20-,21+,22-/m1/s1
InChIKeyQSSBKKHGXBDHRT-BBHGUYLASA-N
XLogP3.75
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.68
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate with MolForge

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Related Compounds

propan-2-yl (2S,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]propanoate
CID 134990997
methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1R)-1,2-bis(triethylsilyloxy)ethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 141676412
methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2-sulfanylidene-1,3-dioxolan-4-yl]methyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate
CID 11656985
methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate
CID 134832224
methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate
CID 134832225
2-((2R,3S,3aR,4aS,7R,8aS,9aR)-3-((diisopropyl(methoxy)silyl)oxy)-2-((2,2-dimethyl-1,3-dioxolan-4-yl)methyl)-9-oxodecahydrofuro[3,2-b]pyrano[2,3-e]pyran-7-yl)ethyl pivalate
CID 131749831
methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-2-oxo-1-triethylsilyloxyethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 141676353
methyl 2-[(1S,2S,7R,9S,12R)-7-[(1S)-2-oxo-1-triethylsilyloxyethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 141676388
methyl 2-[(1S,2S,7R,9S,12R)-7-[(1R)-1,2-bis(triethylsilyloxy)ethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 141676403
(3aS,4R,7R,8R,8aS)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one
CID 158362036
2-[(3R,4S,5R,7R,9S)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[methoxy-di(propan-2-yl)silyl]oxy-8-oxo-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
CID 173579796
methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[1,2-bis(triethylsilyloxy)ethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 173803325

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate?
The IUPAC name of methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate (CID 101066688) is methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate?
The canonical SMILES for methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate is CCC1(CC)O[C@@H]2[C@H](O1)[C@@H]([C@H](C=O)O[Si](C)(C)C(C)(C)C)O[C@H]1CC[C@H](CC(=O)OC)O[C@H]21.
What is the InChIKey of methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate?
The InChIKey is QSSBKKHGXBDHRT-BBHGUYLASA-N. The full InChI is InChI=1S/C24H42O8Si/c1-9-24(10-2)30-21-19-16(12-11-15(28-19)13-18(26)27-6)29-20(22(21)31-24)17(14-25)32-33(7,8)23(3,4)5/h14-17,19-22H,9-13H2,1-8H3/t15-,16+,17+,19+,20-,21+,22-/m1/s1.
What are the key properties of methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate?
methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate has a molecular weight of 486.68 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate is sourced from PubChem (CID 101066688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).