ethyl (2R,3S,4S,5R,6R)-6-(2,2-dimethylpropanoyloxymethyl)-3,4,5-tris(triethylsilyloxy)oxane-2-carboxylate

C32H66O8Si3 — CID 12039189

IUPACethyl (2R,3S,4S,5R,6R)-6-(2,2-dimethylpropanoyloxymethyl)-3,4,5-tris(triethylsilyloxy)oxane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C32H66O8Si3/c1-14-35-30(33)29-28(40-43(21-8,22-9)23-10)27(39-42(18-5,19-6)20-7)26(38-41(15-2,16-3)17-4)25(37-29)24-36-31(34)32(11,12)13/h25-29H,14-24H2,1-13H3/t25-,26-,27+,28-,29-/m1/s1
InChIKeyTYTWNIDAAIGCNF-XYPQWYOHSA-N
MW663.13 g/mol
LogP8.08
Rot. Bonds19

About ethyl (2R,3S,4S,5R,6R)-6-(2,2-dimethylpropanoyloxymethyl)-3,4,5-tris(triethylsilyloxy)oxane-2-carboxylate

ethyl (2R,3S,4S,5R,6R)-6-(2,2-dimethylpropanoyloxymethyl)-3,4,5-tris(triethylsilyloxy)oxane-2-carboxylate (PubChem CID 12039189) has the molecular formula C32H66O8Si3 and a molecular weight of 663.13 g/mol. Its IUPAC name is ethyl (2R,3S,4S,5R,6R)-6-(2,2-dimethylpropanoyloxymethyl)-3,4,5-tris(triethylsilyloxy)oxane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S,4S,5R,6R)-6-(2,2-dimethylpropanoyloxymethyl)-3,4,5-tris(triethylsilyloxy)oxane-2-carboxylate
PubChem CID12039189
Molecular FormulaC32H66O8Si3
Molecular Weight663.13 g/mol
Exact Mass662.41
IUPAC Nameethyl (2R,3S,4S,5R,6R)-6-(2,2-dimethylpropanoyloxymethyl)-3,4,5-tris(triethylsilyloxy)oxane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C32H66O8Si3/c1-14-35-30(33)29-28(40-43(21-8,22-9)23-10)27(39-42(18-5,19-6)20-7)26(38-41(15-2,16-3)17-4)25(37-29)24-36-31(34)32(11,12)13/h25-29H,14-24H2,1-13H3/t25-,26-,27+,28-,29-/m1/s1
InChIKeyTYTWNIDAAIGCNF-XYPQWYOHSA-N
XLogP8.08
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.13
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5R,6R)-3,4,5-Tris-trimethylsilanyloxy-6-trimethylsilanyloxymethyl-tetrahydro-pyran-2-on
CID 10994280
3,4,5-Tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one
CID 523407
methyl (2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carboxylate
CID 14483582
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
(3R,4S,5R,6R)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-one
CID 11763588
methyl 2-[(2S,4S,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-formyloxan-2-yl]acetate
CID 11316799
diethyl (2S,3S,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctanedioate
CID 14737948
(2R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxane-2-carbaldehyde
CID 134833656
(5R)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-one
CID 134842430
Mannonic acid, 2,3,4,6-tetrakis-O-(trimethylsilyl)-, lactone
CID 91746626
Glucono-1,5-lactone, tetrakis-TMS
CID 91746627
Glucuronic acid, tetrakis-O-(tert-butyldimethylsilyl)-, tert-butyldimethylsilyl ester
CID 553781

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,4S,5R,6R)-6-(2,2-dimethylpropanoyloxymethyl)-3,4,5-tris(triethylsilyloxy)oxane-2-carboxylate?
The IUPAC name of ethyl (2R,3S,4S,5R,6R)-6-(2,2-dimethylpropanoyloxymethyl)-3,4,5-tris(triethylsilyloxy)oxane-2-carboxylate (CID 12039189) is ethyl (2R,3S,4S,5R,6R)-6-(2,2-dimethylpropanoyloxymethyl)-3,4,5-tris(triethylsilyloxy)oxane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S,4S,5R,6R)-6-(2,2-dimethylpropanoyloxymethyl)-3,4,5-tris(triethylsilyloxy)oxane-2-carboxylate?
The canonical SMILES for ethyl (2R,3S,4S,5R,6R)-6-(2,2-dimethylpropanoyloxymethyl)-3,4,5-tris(triethylsilyloxy)oxane-2-carboxylate is CCOC(=O)[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)[C@H]1O[Si](CC)(CC)CC.
What is the InChIKey of ethyl (2R,3S,4S,5R,6R)-6-(2,2-dimethylpropanoyloxymethyl)-3,4,5-tris(triethylsilyloxy)oxane-2-carboxylate?
The InChIKey is TYTWNIDAAIGCNF-XYPQWYOHSA-N. The full InChI is InChI=1S/C32H66O8Si3/c1-14-35-30(33)29-28(40-43(21-8,22-9)23-10)27(39-42(18-5,19-6)20-7)26(38-41(15-2,16-3)17-4)25(37-29)24-36-31(34)32(11,12)13/h25-29H,14-24H2,1-13H3/t25-,26-,27+,28-,29-/m1/s1.
What are the key properties of ethyl (2R,3S,4S,5R,6R)-6-(2,2-dimethylpropanoyloxymethyl)-3,4,5-tris(triethylsilyloxy)oxane-2-carboxylate?
ethyl (2R,3S,4S,5R,6R)-6-(2,2-dimethylpropanoyloxymethyl)-3,4,5-tris(triethylsilyloxy)oxane-2-carboxylate has a molecular weight of 663.13 g/mol, XLogP of 8.08, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,4S,5R,6R)-6-(2,2-dimethylpropanoyloxymethyl)-3,4,5-tris(triethylsilyloxy)oxane-2-carboxylate is sourced from PubChem (CID 12039189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).