methyl 2-[(1S,2S,3S,4S,6R)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-(2-oxoethyl)-7-oxabicyclo[4.2.0]octan-2-yl]acetate

C21H36O7Si — CID 135020127

IUPACmethyl 2-[(1S,2S,3S,4S,6R)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-(2-oxoethyl)-7-oxabicyclo[4.2.0]octan-2-yl]acetate
SMILESCOC(=O)C[C@H]1[C@](C)(CC=O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2OC[C@]21OC(C)=O
InChIInChI=1S/C21H36O7Si/c1-14(23)27-21-13-26-17(21)12-16(28-29(7,8)19(2,3)4)20(5,9-10-22)15(21)11-18(24)25-6/h10,15-17H,9,11-13H2,1-8H3/t15-,16-,17+,20-,21+/m0/s1
InChIKeyHDTVWPCZPTYESJ-CFPPRVJZSA-N
MW428.60 g/mol
LogP3.26
Rot. Bonds7

About methyl 2-[(1S,2S,3S,4S,6R)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-(2-oxoethyl)-7-oxabicyclo[4.2.0]octan-2-yl]acetate

methyl 2-[(1S,2S,3S,4S,6R)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-(2-oxoethyl)-7-oxabicyclo[4.2.0]octan-2-yl]acetate (PubChem CID 135020127) has the molecular formula C21H36O7Si and a molecular weight of 428.60 g/mol. Its IUPAC name is methyl 2-[(1S,2S,3S,4S,6R)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-(2-oxoethyl)-7-oxabicyclo[4.2.0]octan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S,3S,4S,6R)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-(2-oxoethyl)-7-oxabicyclo[4.2.0]octan-2-yl]acetate
PubChem CID135020127
Molecular FormulaC21H36O7Si
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC Namemethyl 2-[(1S,2S,3S,4S,6R)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-(2-oxoethyl)-7-oxabicyclo[4.2.0]octan-2-yl]acetate
SMILESCOC(=O)C[C@H]1[C@](C)(CC=O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2OC[C@]21OC(C)=O
InChIInChI=1S/C21H36O7Si/c1-14(23)27-21-13-26-17(21)12-16(28-29(7,8)19(2,3)4)20(5,9-10-22)15(21)11-18(24)25-6/h10,15-17H,9,11-13H2,1-8H3/t15-,16-,17+,20-,21+/m0/s1
InChIKeyHDTVWPCZPTYESJ-CFPPRVJZSA-N
XLogP3.26
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,2S,3S,4S,6R)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-(2-oxoethyl)-7-oxabicyclo[4.2.0]octan-2-yl]acetate with MolForge

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Related Compounds

[(2aR,4S,4aS,6R,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4a-methyl-7-oxo-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-8b-yl] acetate
CID 135020128
[(2aR,4S,4aS,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-7-oxo-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-8b-yl] acetate
CID 135020129
methyl 2-[(1S,2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-[(1R)-2-oxo-1-triethylsilyloxyethyl]-1-triethylsilyloxy-7-oxabicyclo[4.2.0]octan-2-yl]acetate
CID 10077747
methyl 2-[(1S,2S,3S,4S,6R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-3-(2-oxoethyl)-7-oxabicyclo[4.2.0]octan-2-yl]acetate
CID 10255446
methyl 2-[(1S,2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-(2-oxoethyl)-1-trimethylsilyloxy-7-oxabicyclo[4.2.0]octan-2-yl]acetate
CID 10434315
(1S,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-3-methyl-7-oxabicyclo[4.2.0]octane-2-carbaldehyde
CID 10527292
[(1R,5R,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.3.1]nonan-9-yl] acetate
CID 23584761
(1S,2S,3S,4S)-3-methyl-1,4-bis(tributylsilyloxy)-7-oxabicyclo[4.2.0]octane-2,3-dicarbaldehyde
CID 101626022
(2aR,4S,4aS,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-8b-trimethylsilyloxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one
CID 101659885
methyl 2-[(1S,2S,3S,4S,6R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-formyl-3-methyl-7-oxabicyclo[4.2.0]octan-2-yl]acetate
CID 101659886

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S,3S,4S,6R)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-(2-oxoethyl)-7-oxabicyclo[4.2.0]octan-2-yl]acetate?
The IUPAC name of methyl 2-[(1S,2S,3S,4S,6R)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-(2-oxoethyl)-7-oxabicyclo[4.2.0]octan-2-yl]acetate (CID 135020127) is methyl 2-[(1S,2S,3S,4S,6R)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-(2-oxoethyl)-7-oxabicyclo[4.2.0]octan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,2S,3S,4S,6R)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-(2-oxoethyl)-7-oxabicyclo[4.2.0]octan-2-yl]acetate?
The canonical SMILES for methyl 2-[(1S,2S,3S,4S,6R)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-(2-oxoethyl)-7-oxabicyclo[4.2.0]octan-2-yl]acetate is COC(=O)C[C@H]1[C@](C)(CC=O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2OC[C@]21OC(C)=O.
What is the InChIKey of methyl 2-[(1S,2S,3S,4S,6R)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-(2-oxoethyl)-7-oxabicyclo[4.2.0]octan-2-yl]acetate?
The InChIKey is HDTVWPCZPTYESJ-CFPPRVJZSA-N. The full InChI is InChI=1S/C21H36O7Si/c1-14(23)27-21-13-26-17(21)12-16(28-29(7,8)19(2,3)4)20(5,9-10-22)15(21)11-18(24)25-6/h10,15-17H,9,11-13H2,1-8H3/t15-,16-,17+,20-,21+/m0/s1.
What are the key properties of methyl 2-[(1S,2S,3S,4S,6R)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-(2-oxoethyl)-7-oxabicyclo[4.2.0]octan-2-yl]acetate?
methyl 2-[(1S,2S,3S,4S,6R)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-(2-oxoethyl)-7-oxabicyclo[4.2.0]octan-2-yl]acetate has a molecular weight of 428.60 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S,3S,4S,6R)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-(2-oxoethyl)-7-oxabicyclo[4.2.0]octan-2-yl]acetate is sourced from PubChem (CID 135020127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).