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

C25H48O6Si2 — CID 10255446

IUPACmethyl 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
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@]21O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H48O6Si2/c1-22(2,3)32(9,10)30-19-16-20-25(17-29-20,31-33(11,12)23(4,5)6)18(15-21(27)28-8)24(19,7)13-14-26/h14,18-20H,13,15-17H2,1-12H3/t18-,19-,20+,24-,25+/m0/s1
InChIKeyOCRINIPWUGGHQE-NXBKFZNKSA-N
MW500.83 g/mol
LogP5.71
Rot. Bonds8

About 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

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 (PubChem CID 10255446) has the molecular formula C25H48O6Si2 and a molecular weight of 500.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID10255446
Molecular FormulaC25H48O6Si2
Molecular Weight500.83 g/mol
Exact Mass500.30
IUPAC Namemethyl 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
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@]21O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H48O6Si2/c1-22(2,3)32(9,10)30-19-16-20-25(17-29-20,31-33(11,12)23(4,5)6)18(15-21(27)28-8)24(19,7)13-14-26/h14,18-20H,13,15-17H2,1-12H3/t18-,19-,20+,24-,25+/m0/s1
InChIKeyOCRINIPWUGGHQE-NXBKFZNKSA-N
XLogP5.71
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.83
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-1,4-bis[[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

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
[(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)-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)-1,4-bis[[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)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-3-(2-oxoethyl)-7-oxabicyclo[4.2.0]octan-2-yl]acetate (CID 10255446) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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@]21O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is OCRINIPWUGGHQE-NXBKFZNKSA-N. The full InChI is InChI=1S/C25H48O6Si2/c1-22(2,3)32(9,10)30-19-16-20-25(17-29-20,31-33(11,12)23(4,5)6)18(15-21(27)28-8)24(19,7)13-14-26/h14,18-20H,13,15-17H2,1-12H3/t18-,19-,20+,24-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 500.83 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10255446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).