N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-5-[(4R)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetamide

C21H31NO6Si — CID 134971356

IUPACN-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-5-[(4R)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1C(=O)OC([C@H]2COC(c3ccccc3)O2)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H31NO6Si/c1-13(23)22-16-18(28-29(5,6)21(2,3)4)17(27-19(16)24)15-12-25-20(26-15)14-10-8-7-9-11-14/h7-11,15-18,20H,12H2,1-6H3,(H,22,23)/t15-,16+,17?,18-,20?/m1/s1
InChIKeyFUEYCJLHFAHHFD-SHIAMNQESA-N
MW421.57 g/mol
LogP2.92
Rot. Bonds5

About N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-5-[(4R)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetamide

N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-5-[(4R)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetamide (PubChem CID 134971356) has the molecular formula C21H31NO6Si and a molecular weight of 421.57 g/mol. Its IUPAC name is N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-5-[(4R)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-5-[(4R)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetamide
PubChem CID134971356
Molecular FormulaC21H31NO6Si
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC NameN-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-5-[(4R)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1C(=O)OC([C@H]2COC(c3ccccc3)O2)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H31NO6Si/c1-13(23)22-16-18(28-29(5,6)21(2,3)4)17(27-19(16)24)15-12-25-20(26-15)14-10-8-7-9-11-14/h7-11,15-18,20H,12H2,1-6H3,(H,22,23)/t15-,16+,17?,18-,20?/m1/s1
InChIKeyFUEYCJLHFAHHFD-SHIAMNQESA-N
XLogP2.92
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 169432577
(2R,4aR,6S,7R,8S,8aR)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol
CID 11283362
N-[(4aR,6R,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R)-2-methyloxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 101220297
(6S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 157295900
(2R,4aR,6S,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol
CID 11101354
[(4aR,6S,7R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 101266961
[(6R,8S,8aS)-6,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane
CID 157142781
(2R,4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11539167
(4aR,6R,7R,8R,8aS)-6-azido-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 100931385
[(2R,4aS,6R,7S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
CID 102377692
tert-butyl-dimethyl-[[(1S,3R,6R,8R,10S)-12-methylidene-6-phenyl-2,5,7,11-tetraoxatricyclo[8.5.0.03,8]pentadec-13-en-9-yl]oxy]silane
CID 101220698
N-[(6R,7S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 45039740

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-5-[(4R)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetamide?
The IUPAC name of N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-5-[(4R)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetamide (CID 134971356) is N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-5-[(4R)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-5-[(4R)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-5-[(4R)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetamide is CC(=O)N[C@@H]1C(=O)OC([C@H]2COC(c3ccccc3)O2)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-5-[(4R)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetamide?
The InChIKey is FUEYCJLHFAHHFD-SHIAMNQESA-N. The full InChI is InChI=1S/C21H31NO6Si/c1-13(23)22-16-18(28-29(5,6)21(2,3)4)17(27-19(16)24)15-12-25-20(26-15)14-10-8-7-9-11-14/h7-11,15-18,20H,12H2,1-6H3,(H,22,23)/t15-,16+,17?,18-,20?/m1/s1.
What are the key properties of N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-5-[(4R)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetamide?
N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-5-[(4R)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetamide has a molecular weight of 421.57 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-5-[(4R)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetamide is sourced from PubChem (CID 134971356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).