ethyl (2S)-2-[(2R,3S,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-6-oxooxan-2-yl]-2-hydroxyacetate

C22H44O7Si2 — CID 10928880

IUPACethyl (2S)-2-[(2R,3S,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-6-oxooxan-2-yl]-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)[C@@H]1OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C22H44O7Si2/c1-13-26-19(24)15(23)16-14(2)17(28-30(9,10)21(3,4)5)18(20(25)27-16)29-31(11,12)22(6,7)8/h14-18,23H,13H2,1-12H3/t14-,15-,16+,17-,18+/m0/s1
InChIKeyFUSUEZQYVTYJDD-IECFSIQFSA-N
MW476.76 g/mol
LogP4.25
Rot. Bonds7

About ethyl (2S)-2-[(2R,3S,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-6-oxooxan-2-yl]-2-hydroxyacetate

ethyl (2S)-2-[(2R,3S,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-6-oxooxan-2-yl]-2-hydroxyacetate (PubChem CID 10928880) has the molecular formula C22H44O7Si2 and a molecular weight of 476.76 g/mol. Its IUPAC name is ethyl (2S)-2-[(2R,3S,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-6-oxooxan-2-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2R,3S,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-6-oxooxan-2-yl]-2-hydroxyacetate
PubChem CID10928880
Molecular FormulaC22H44O7Si2
Molecular Weight476.76 g/mol
Exact Mass476.26
IUPAC Nameethyl (2S)-2-[(2R,3S,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-6-oxooxan-2-yl]-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)[C@@H]1OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C22H44O7Si2/c1-13-26-19(24)15(23)16-14(2)17(28-30(9,10)21(3,4)5)18(20(25)27-16)29-31(11,12)22(6,7)8/h14-18,23H,13H2,1-12H3/t14-,15-,16+,17-,18+/m0/s1
InChIKeyFUSUEZQYVTYJDD-IECFSIQFSA-N
XLogP4.25
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.76
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3R,4S)-2-(3-((tert-butyldimethylsilyl)oxy)propyl)-2,3-dihydroxy-4-methylhexanoate
CID 10893444
(2S,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undecan-4-one
CID 11028171
ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate
CID 11174970
diethyl (2S,3S,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctanedioate
CID 14737948
ethyl (2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyoctanoate
CID 23642893
(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoic acid
CID 54577710
(3R,4S,5S,6S)-6-[(2S,4R,5R,6R,7R)-4,6-dimethyl-3-oxo-7-triethylsilyloxy-5-trimethylsilyloxyoctan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one
CID 132553530
methyl (2S,3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4-dimethyl-2-methylselanylheptanoate
CID 134831895
(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1,2-dihydroxyethyl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134841387
Diethyl 2-(3,4-dihydroxy-1-triethylsilyloxypentan-2-yl)-2-trimethylsilyloxypropanedioate
CID 134944757
ethyl (5R)-5-[(1S)-1-hydroxyethyl]-2-oxo-4-(triethylsilyloxymethyl)-3-trimethylsilyloxyoxolane-3-carboxylate
CID 134944790
methyl (2R,3S,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methyl-3-propan-2-yloxy-5-triethylsilyloxypentanoate
CID 134971266

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2R,3S,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-6-oxooxan-2-yl]-2-hydroxyacetate?
The IUPAC name of ethyl (2S)-2-[(2R,3S,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-6-oxooxan-2-yl]-2-hydroxyacetate (CID 10928880) is ethyl (2S)-2-[(2R,3S,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-6-oxooxan-2-yl]-2-hydroxyacetate.
What is the SMILES notation for ethyl (2S)-2-[(2R,3S,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-6-oxooxan-2-yl]-2-hydroxyacetate?
The canonical SMILES for ethyl (2S)-2-[(2R,3S,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-6-oxooxan-2-yl]-2-hydroxyacetate is CCOC(=O)[C@@H](O)[C@@H]1OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C.
What is the InChIKey of ethyl (2S)-2-[(2R,3S,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-6-oxooxan-2-yl]-2-hydroxyacetate?
The InChIKey is FUSUEZQYVTYJDD-IECFSIQFSA-N. The full InChI is InChI=1S/C22H44O7Si2/c1-13-26-19(24)15(23)16-14(2)17(28-30(9,10)21(3,4)5)18(20(25)27-16)29-31(11,12)22(6,7)8/h14-18,23H,13H2,1-12H3/t14-,15-,16+,17-,18+/m0/s1.
What are the key properties of ethyl (2S)-2-[(2R,3S,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-6-oxooxan-2-yl]-2-hydroxyacetate?
ethyl (2S)-2-[(2R,3S,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-6-oxooxan-2-yl]-2-hydroxyacetate has a molecular weight of 476.76 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2R,3S,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-6-oxooxan-2-yl]-2-hydroxyacetate is sourced from PubChem (CID 10928880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).