(3R,5R,6R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5,6-dihydroxyazonan-2-one

C21H34ClNO4Si — CID 102250867

IUPAC(3R,5R,6R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5,6-dihydroxyazonan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](O)[C@H](O)C[C@@H](Cl)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C21H34ClNO4Si/c1-21(2,3)28(4,5)27-16-11-18(24)19(25)12-17(22)20(26)23(14-16)13-15-9-7-6-8-10-15/h6-10,16-19,24-25H,11-14H2,1-5H3/t16-,17-,18-,19-/m1/s1
InChIKeyJPDTUVQHOPRSCS-NCXUSEDFSA-N
MW428.05 g/mol
LogP3.53
Rot. Bonds4

About (3R,5R,6R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5,6-dihydroxyazonan-2-one

(3R,5R,6R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5,6-dihydroxyazonan-2-one (PubChem CID 102250867) has the molecular formula C21H34ClNO4Si and a molecular weight of 428.05 g/mol. Its IUPAC name is (3R,5R,6R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5,6-dihydroxyazonan-2-one.

Molecular Properties

Compound Name(3R,5R,6R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5,6-dihydroxyazonan-2-one
PubChem CID102250867
Molecular FormulaC21H34ClNO4Si
Molecular Weight428.05 g/mol
Exact Mass427.19
IUPAC Name(3R,5R,6R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5,6-dihydroxyazonan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](O)[C@H](O)C[C@@H](Cl)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C21H34ClNO4Si/c1-21(2,3)28(4,5)27-16-11-18(24)19(25)12-17(22)20(26)23(14-16)13-15-9-7-6-8-10-15/h6-10,16-19,24-25H,11-14H2,1-5H3/t16-,17-,18-,19-/m1/s1
InChIKeyJPDTUVQHOPRSCS-NCXUSEDFSA-N
XLogP3.53
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.05
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,5R,6R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5,6-dihydroxyazonan-2-one with MolForge

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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,5S,6S,8R)-6-acetyloxy-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-9-oxoazonan-5-yl] acetate
CID 102250878
(3S,5R,6R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-3-phenylazonan-2-one
CID 11442765
(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,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,5R,6R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5,6-dihydroxyazonan-2-one?
The IUPAC name of (3R,5R,6R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5,6-dihydroxyazonan-2-one (CID 102250867) is (3R,5R,6R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5,6-dihydroxyazonan-2-one.
What is the SMILES notation for (3R,5R,6R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5,6-dihydroxyazonan-2-one?
The canonical SMILES for (3R,5R,6R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5,6-dihydroxyazonan-2-one is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](O)[C@H](O)C[C@@H](Cl)C(=O)N(Cc2ccccc2)C1.
What is the InChIKey of (3R,5R,6R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5,6-dihydroxyazonan-2-one?
The InChIKey is JPDTUVQHOPRSCS-NCXUSEDFSA-N. The full InChI is InChI=1S/C21H34ClNO4Si/c1-21(2,3)28(4,5)27-16-11-18(24)19(25)12-17(22)20(26)23(14-16)13-15-9-7-6-8-10-15/h6-10,16-19,24-25H,11-14H2,1-5H3/t16-,17-,18-,19-/m1/s1.
What are the key properties of (3R,5R,6R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5,6-dihydroxyazonan-2-one?
(3R,5R,6R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5,6-dihydroxyazonan-2-one has a molecular weight of 428.05 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5,6-dihydroxyazonan-2-one is sourced from PubChem (CID 102250867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).