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

C31H62O7Si3 — CID 10077747

IUPACmethyl 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
SMILESCC[Si](CC)(CC)O[C@@H](C=O)[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2OC[C@@]2(O[Si](CC)(CC)CC)[C@H]1CC(=O)OC
InChIInChI=1S/C31H62O7Si3/c1-14-40(15-2,16-3)37-27(22-32)30(10)24(20-28(33)34-11)31(38-41(17-4,18-5)19-6)23-35-26(31)21-25(30)36-39(12,13)29(7,8)9/h22,24-27H,14-21,23H2,1-13H3/t24-,25-,26+,27-,30-,31+/m0/s1
InChIKeyPCHLVSPCQPJAPZ-GFKPWYBFSA-N
MW631.09 g/mol
LogP7.71
Rot. Bonds16

About 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

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 (PubChem CID 10077747) has the molecular formula C31H62O7Si3 and a molecular weight of 631.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID10077747
Molecular FormulaC31H62O7Si3
Molecular Weight631.09 g/mol
Exact Mass630.38
IUPAC Namemethyl 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
SMILESCC[Si](CC)(CC)O[C@@H](C=O)[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2OC[C@@]2(O[Si](CC)(CC)CC)[C@H]1CC(=O)OC
InChIInChI=1S/C31H62O7Si3/c1-14-40(15-2,16-3)37-27(22-32)30(10)24(20-28(33)34-11)31(38-41(17-4,18-5)19-6)23-35-26(31)21-25(30)36-39(12,13)29(7,8)9/h22,24-27H,14-21,23H2,1-13H3/t24-,25-,26+,27-,30-,31+/m0/s1
InChIKeyPCHLVSPCQPJAPZ-GFKPWYBFSA-N
XLogP7.71
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.09
LogP ≤ 57.71
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)-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 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
(2aR,4S,4aS,6R,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4a-methyl-8b-trimethylsilyloxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one
CID 10071264
(2aR,4S,4aS,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-trimethylsilyloxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one
CID 10252011
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)-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[Si](CC)(CC)O[C@@H](C=O)[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2OC[C@@]2(O[Si](CC)(CC)CC)[C@H]1CC(=O)OC.
What is the InChIKey of 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?
The InChIKey is PCHLVSPCQPJAPZ-GFKPWYBFSA-N. The full InChI is InChI=1S/C31H62O7Si3/c1-14-40(15-2,16-3)37-27(22-32)30(10)24(20-28(33)34-11)31(38-41(17-4,18-5)19-6)23-35-26(31)21-25(30)36-39(12,13)29(7,8)9/h22,24-27H,14-21,23H2,1-13H3/t24-,25-,26+,27-,30-,31+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 631.09 g/mol, XLogP of 7.71, 16 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)-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 is sourced from PubChem (CID 10077747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).