ethyl 2-[(2S,3R,5S,6R)-3-acetamido-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]acetate

C18H35NO7Si — CID 102509192

IUPACethyl 2-[(2S,3R,5S,6R)-3-acetamido-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]acetate
SMILESCCOC(=O)CC1[C@@H](NC(C)=O)[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H]1O
InChIInChI=1S/C18H35NO7Si/c1-8-24-14(22)9-12-15(19-11(2)21)17(25-13(10-20)16(12)23)26-27(6,7)18(3,4)5/h12-13,15-17,20,23H,8-10H2,1-7H3,(H,19,21)/t12?,13-,15-,16+,17+/m1/s1
InChIKeyAVAGHAQSSRLEEI-RRHIJNFZSA-N
MW405.56 g/mol
LogP1.16
Rot. Bonds7

About ethyl 2-[(2S,3R,5S,6R)-3-acetamido-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]acetate

ethyl 2-[(2S,3R,5S,6R)-3-acetamido-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]acetate (PubChem CID 102509192) has the molecular formula C18H35NO7Si and a molecular weight of 405.56 g/mol. Its IUPAC name is ethyl 2-[(2S,3R,5S,6R)-3-acetamido-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,3R,5S,6R)-3-acetamido-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]acetate
PubChem CID102509192
Molecular FormulaC18H35NO7Si
Molecular Weight405.56 g/mol
Exact Mass405.22
IUPAC Nameethyl 2-[(2S,3R,5S,6R)-3-acetamido-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]acetate
SMILESCCOC(=O)CC1[C@@H](NC(C)=O)[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H]1O
InChIInChI=1S/C18H35NO7Si/c1-8-24-14(22)9-12-15(19-11(2)21)17(25-13(10-20)16(12)23)26-27(6,7)18(3,4)5/h12-13,15-17,20,23H,8-10H2,1-7H3,(H,19,21)/t12?,13-,15-,16+,17+/m1/s1
InChIKeyAVAGHAQSSRLEEI-RRHIJNFZSA-N
XLogP1.16
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3R,4S,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolan-3-yl]acetamide
CID 23636276
N-[(2S,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)oxolan-3-yl]acetamide
CID 71166971
ethyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 54189846
N-[(2R,3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 7573789
N-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxy]oxan-3-yl]acetamide
CID 148990627
N-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide
CID 118054664
N-[(3R)-2-tert-butyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 130402782
N-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]acetamide
CID 7155080
N-[(2S,3S,4R,5S,6R)-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 68989394
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide
CID 125463198
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-octadecoxyoxan-3-yl]acetamide
CID 22465082
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 70905078

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3R,5S,6R)-3-acetamido-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]acetate?
The IUPAC name of ethyl 2-[(2S,3R,5S,6R)-3-acetamido-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]acetate (CID 102509192) is ethyl 2-[(2S,3R,5S,6R)-3-acetamido-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,3R,5S,6R)-3-acetamido-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,3R,5S,6R)-3-acetamido-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]acetate is CCOC(=O)CC1[C@@H](NC(C)=O)[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H]1O.
What is the InChIKey of ethyl 2-[(2S,3R,5S,6R)-3-acetamido-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]acetate?
The InChIKey is AVAGHAQSSRLEEI-RRHIJNFZSA-N. The full InChI is InChI=1S/C18H35NO7Si/c1-8-24-14(22)9-12-15(19-11(2)21)17(25-13(10-20)16(12)23)26-27(6,7)18(3,4)5/h12-13,15-17,20,23H,8-10H2,1-7H3,(H,19,21)/t12?,13-,15-,16+,17+/m1/s1.
What are the key properties of ethyl 2-[(2S,3R,5S,6R)-3-acetamido-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]acetate?
ethyl 2-[(2S,3R,5S,6R)-3-acetamido-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]acetate has a molecular weight of 405.56 g/mol, XLogP of 1.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3R,5S,6R)-3-acetamido-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]acetate is sourced from PubChem (CID 102509192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).