methyl 2-[(2R,3R,4S,4aS,6R,8aS)-2-[(1R)-2-oxo-1-triethylsilyloxyethyl]-3,4-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate

C31H62O8Si3 — CID 11498334

IUPACmethyl 2-[(2R,3R,4S,4aS,6R,8aS)-2-[(1R)-2-oxo-1-triethylsilyloxyethyl]-3,4-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
SMILESCC[Si](CC)(CC)O[C@@H]1[C@H](O[Si](CC)(CC)CC)[C@H]([C@H](C=O)O[Si](CC)(CC)CC)O[C@H]2CC[C@H](CC(=O)OC)O[C@H]12
InChIInChI=1S/C31H62O8Si3/c1-11-40(12-2,13-3)37-26(23-32)29-31(39-42(17-7,18-8)19-9)30(38-41(14-4,15-5)16-6)28-25(36-29)21-20-24(35-28)22-27(33)34-10/h23-26,28-31H,11-22H2,1-10H3/t24-,25+,26+,28+,29+,30+,31-/m1/s1
InChIKeyKXSXKCLZEYSCTJ-KAXMYOQUSA-N
MW647.09 g/mol
LogP7.23
Rot. Bonds19

About methyl 2-[(2R,3R,4S,4aS,6R,8aS)-2-[(1R)-2-oxo-1-triethylsilyloxyethyl]-3,4-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate

methyl 2-[(2R,3R,4S,4aS,6R,8aS)-2-[(1R)-2-oxo-1-triethylsilyloxyethyl]-3,4-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate (PubChem CID 11498334) has the molecular formula C31H62O8Si3 and a molecular weight of 647.09 g/mol. Its IUPAC name is methyl 2-[(2R,3R,4S,4aS,6R,8aS)-2-[(1R)-2-oxo-1-triethylsilyloxyethyl]-3,4-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,4S,4aS,6R,8aS)-2-[(1R)-2-oxo-1-triethylsilyloxyethyl]-3,4-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
PubChem CID11498334
Molecular FormulaC31H62O8Si3
Molecular Weight647.09 g/mol
Exact Mass646.38
IUPAC Namemethyl 2-[(2R,3R,4S,4aS,6R,8aS)-2-[(1R)-2-oxo-1-triethylsilyloxyethyl]-3,4-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
SMILESCC[Si](CC)(CC)O[C@@H]1[C@H](O[Si](CC)(CC)CC)[C@H]([C@H](C=O)O[Si](CC)(CC)CC)O[C@H]2CC[C@H](CC(=O)OC)O[C@H]12
InChIInChI=1S/C31H62O8Si3/c1-11-40(12-2,13-3)37-26(23-32)29-31(39-42(17-7,18-8)19-9)30(38-41(14-4,15-5)16-6)28-25(36-29)21-20-24(35-28)22-27(33)34-10/h23-26,28-31H,11-22H2,1-10H3/t24-,25+,26+,28+,29+,30+,31-/m1/s1
InChIKeyKXSXKCLZEYSCTJ-KAXMYOQUSA-N
XLogP7.23
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.09
LogP ≤ 57.23
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-[(2R,3R,4S,4aS,6R,8aS)-2-[(1R)-2-oxo-1-triethylsilyloxyethyl]-3,4-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-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-[(3S,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-6-yl]acetate
CID 24879811
methyl 2-[(2S,4S,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-formyloxan-2-yl]acetate
CID 11316799
2-[(2R,3R,4R,4aS,8aS)-3,4-bis(trimethylsilyloxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde
CID 134922982
ethyl (2R,3S,4S,5R,6R)-6-(2,2-dimethylpropanoyloxymethyl)-3,4,5-tris(triethylsilyloxy)oxane-2-carboxylate
CID 12039189
methyl 2-[(2R,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
CID 102328880
methyl (2S,3S,4S,5R)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-tris(triethylsilyloxy)oxane-2-carboxylate
CID 140450581
methyl (2S,3S,4S,5R,6R)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-tris(triethylsilyloxy)oxane-2-carboxylate
CID 140450606
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-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
CID 145375798
ethyl (3S,4S,5R)-6-(2,2-dimethylpropanoyloxymethyl)-3,4,5-tris(triethylsilyloxy)oxane-2-carboxylate
CID 145777234

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,4S,4aS,6R,8aS)-2-[(1R)-2-oxo-1-triethylsilyloxyethyl]-3,4-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
The IUPAC name of methyl 2-[(2R,3R,4S,4aS,6R,8aS)-2-[(1R)-2-oxo-1-triethylsilyloxyethyl]-3,4-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate (CID 11498334) is methyl 2-[(2R,3R,4S,4aS,6R,8aS)-2-[(1R)-2-oxo-1-triethylsilyloxyethyl]-3,4-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3R,4S,4aS,6R,8aS)-2-[(1R)-2-oxo-1-triethylsilyloxyethyl]-3,4-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3R,4S,4aS,6R,8aS)-2-[(1R)-2-oxo-1-triethylsilyloxyethyl]-3,4-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate is CC[Si](CC)(CC)O[C@@H]1[C@H](O[Si](CC)(CC)CC)[C@H]([C@H](C=O)O[Si](CC)(CC)CC)O[C@H]2CC[C@H](CC(=O)OC)O[C@H]12.
What is the InChIKey of methyl 2-[(2R,3R,4S,4aS,6R,8aS)-2-[(1R)-2-oxo-1-triethylsilyloxyethyl]-3,4-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
The InChIKey is KXSXKCLZEYSCTJ-KAXMYOQUSA-N. The full InChI is InChI=1S/C31H62O8Si3/c1-11-40(12-2,13-3)37-26(23-32)29-31(39-42(17-7,18-8)19-9)30(38-41(14-4,15-5)16-6)28-25(36-29)21-20-24(35-28)22-27(33)34-10/h23-26,28-31H,11-22H2,1-10H3/t24-,25+,26+,28+,29+,30+,31-/m1/s1.
What are the key properties of methyl 2-[(2R,3R,4S,4aS,6R,8aS)-2-[(1R)-2-oxo-1-triethylsilyloxyethyl]-3,4-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
methyl 2-[(2R,3R,4S,4aS,6R,8aS)-2-[(1R)-2-oxo-1-triethylsilyloxyethyl]-3,4-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate has a molecular weight of 647.09 g/mol, XLogP of 7.23, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,4S,4aS,6R,8aS)-2-[(1R)-2-oxo-1-triethylsilyloxyethyl]-3,4-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate is sourced from PubChem (CID 11498334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).