[(3R,5S,6S,8R)-6-acetyloxy-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-9-oxoazonan-5-yl] acetate

C25H38ClNO6Si — CID 102250878

IUPAC[(3R,5S,6S,8R)-6-acetyloxy-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-9-oxoazonan-5-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN(Cc2ccccc2)C(=O)[C@H](Cl)C[C@H]1OC(C)=O
InChIInChI=1S/C25H38ClNO6Si/c1-17(28)31-22-13-20(33-34(6,7)25(3,4)5)16-27(15-19-11-9-8-10-12-19)24(30)21(26)14-23(22)32-18(2)29/h8-12,20-23H,13-16H2,1-7H3/t20-,21-,22+,23-/m1/s1
InChIKeyQMXDWNWRJDLKFP-BXXSPATCSA-N
MW512.12 g/mol
LogP4.67
Rot. Bonds6

About [(3R,5S,6S,8R)-6-acetyloxy-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-9-oxoazonan-5-yl] acetate

[(3R,5S,6S,8R)-6-acetyloxy-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-9-oxoazonan-5-yl] acetate (PubChem CID 102250878) has the molecular formula C25H38ClNO6Si and a molecular weight of 512.12 g/mol. Its IUPAC name is [(3R,5S,6S,8R)-6-acetyloxy-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-9-oxoazonan-5-yl] acetate.

Molecular Properties

Compound Name[(3R,5S,6S,8R)-6-acetyloxy-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-9-oxoazonan-5-yl] acetate
PubChem CID102250878
Molecular FormulaC25H38ClNO6Si
Molecular Weight512.12 g/mol
Exact Mass511.22
IUPAC Name[(3R,5S,6S,8R)-6-acetyloxy-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-9-oxoazonan-5-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN(Cc2ccccc2)C(=O)[C@H](Cl)C[C@H]1OC(C)=O
InChIInChI=1S/C25H38ClNO6Si/c1-17(28)31-22-13-20(33-34(6,7)25(3,4)5)16-27(15-19-11-9-8-10-12-19)24(30)21(26)14-23(22)32-18(2)29/h8-12,20-23H,13-16H2,1-7H3/t20-,21-,22+,23-/m1/s1
InChIKeyQMXDWNWRJDLKFP-BXXSPATCSA-N
XLogP4.67
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.12
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one
CID 102250860
(1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one
CID 102250872
(3aS,5R,9R,10aS)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2,2-dimethyl-4,5,8,9,10,10a-hexahydro-3aH-[1,3]dioxolo[4,5-e]azonin-6-one
CID 102250866
(3aR,5R,9R,10aR)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2,2-dimethyl-4,5,8,9,10,10a-hexahydro-3aH-[1,3]dioxolo[4,5-e]azonin-6-one
CID 102250869
(3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloroazonan-2-one
CID 102250858
[(3R,5R,6R,8R)-6-acetyloxy-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-9-oxoazonan-5-yl] acetate
CID 102250865
(3R,5R,6R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5,6-dihydroxyazonan-2-one
CID 102250867
(3R,5S,6S,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5,6-dihydroxyazonan-2-one
CID 102250879

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6S,8R)-6-acetyloxy-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-9-oxoazonan-5-yl] acetate?
The IUPAC name of [(3R,5S,6S,8R)-6-acetyloxy-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-9-oxoazonan-5-yl] acetate (CID 102250878) is [(3R,5S,6S,8R)-6-acetyloxy-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-9-oxoazonan-5-yl] acetate.
What is the SMILES notation for [(3R,5S,6S,8R)-6-acetyloxy-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-9-oxoazonan-5-yl] acetate?
The canonical SMILES for [(3R,5S,6S,8R)-6-acetyloxy-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-9-oxoazonan-5-yl] acetate is CC(=O)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN(Cc2ccccc2)C(=O)[C@H](Cl)C[C@H]1OC(C)=O.
What is the InChIKey of [(3R,5S,6S,8R)-6-acetyloxy-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-9-oxoazonan-5-yl] acetate?
The InChIKey is QMXDWNWRJDLKFP-BXXSPATCSA-N. The full InChI is InChI=1S/C25H38ClNO6Si/c1-17(28)31-22-13-20(33-34(6,7)25(3,4)5)16-27(15-19-11-9-8-10-12-19)24(30)21(26)14-23(22)32-18(2)29/h8-12,20-23H,13-16H2,1-7H3/t20-,21-,22+,23-/m1/s1.
What are the key properties of [(3R,5S,6S,8R)-6-acetyloxy-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-9-oxoazonan-5-yl] acetate?
[(3R,5S,6S,8R)-6-acetyloxy-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-9-oxoazonan-5-yl] acetate has a molecular weight of 512.12 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6S,8R)-6-acetyloxy-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-9-oxoazonan-5-yl] acetate is sourced from PubChem (CID 102250878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).