(1S,2R,3R,4R,5S,6R)-7-acetyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxy-7-azabicyclo[4.2.1]nonan-8-one

C22H43NO6Si2 — CID 11540115

IUPAC(1S,2R,3R,4R,5S,6R)-7-acetyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxy-7-azabicyclo[4.2.1]nonan-8-one
SMILESCC(=O)N1C(=O)[C@H]2C[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H43NO6Si2/c1-13(24)23-15-12-14(20(23)27)18(28-30(8,9)21(2,3)4)16(25)17(26)19(15)29-31(10,11)22(5,6)7/h14-19,25-26H,12H2,1-11H3/t14-,15+,16+,17+,18+,19-/m0/s1
InChIKeyKEETZYFSJBNCDY-BVPSZOQCSA-N
MW473.76 g/mol
LogP3.27
Rot. Bonds4

About (1S,2R,3R,4R,5S,6R)-7-acetyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxy-7-azabicyclo[4.2.1]nonan-8-one

(1S,2R,3R,4R,5S,6R)-7-acetyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxy-7-azabicyclo[4.2.1]nonan-8-one (PubChem CID 11540115) has the molecular formula C22H43NO6Si2 and a molecular weight of 473.76 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S,6R)-7-acetyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxy-7-azabicyclo[4.2.1]nonan-8-one.

Molecular Properties

Compound Name(1S,2R,3R,4R,5S,6R)-7-acetyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxy-7-azabicyclo[4.2.1]nonan-8-one
PubChem CID11540115
Molecular FormulaC22H43NO6Si2
Molecular Weight473.76 g/mol
Exact Mass473.26
IUPAC Name(1S,2R,3R,4R,5S,6R)-7-acetyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxy-7-azabicyclo[4.2.1]nonan-8-one
SMILESCC(=O)N1C(=O)[C@H]2C[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H43NO6Si2/c1-13(24)23-15-12-14(20(23)27)18(28-30(8,9)21(2,3)4)16(25)17(26)19(15)29-31(10,11)22(5,6)7/h14-19,25-26H,12H2,1-11H3/t14-,15+,16+,17+,18+,19-/m0/s1
InChIKeyKEETZYFSJBNCDY-BVPSZOQCSA-N
XLogP3.27
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.76
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,4R,5S,6R)-7-acetyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxy-7-azabicyclo[4.2.1]nonan-8-one with MolForge

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Related Compounds

(1R,2S,3S,4S,5R,6S)-7-acetyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxy-7-azabicyclo[4.2.1]nonan-8-one
CID 11503798
(1S,2S,3S,6R,8S)-4-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-11-oxa-4-azatricyclo[6.2.1.01,6]undec-9-en-5-one
CID 11337089
(1R,4S,5S,6S)-2-benzyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one
CID 11719572
(1R,2R,6S,7S)-8-acetyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one
CID 58816824
(1S,4R,5S,6R)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-azabicyclo[2.2.1]heptan-3-one
CID 101036633
(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 58570828
methyl (2S,3R,4S,5R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxyoxane-2-carboxylate
CID 166001717
4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxolane-2,3-diol
CID 20612986
3-[tert-butyl(dimethyl)silyl]oxy-2,5-dicyclopropylpyrrolidine-1-carboxylic acid
CID 67314484
[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate
CID 21335008
(3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
CID 11558490
(3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methylpyrrolidine-2,5-dione
CID 10981612

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S,6R)-7-acetyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxy-7-azabicyclo[4.2.1]nonan-8-one?
The IUPAC name of (1S,2R,3R,4R,5S,6R)-7-acetyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxy-7-azabicyclo[4.2.1]nonan-8-one (CID 11540115) is (1S,2R,3R,4R,5S,6R)-7-acetyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxy-7-azabicyclo[4.2.1]nonan-8-one.
What is the SMILES notation for (1S,2R,3R,4R,5S,6R)-7-acetyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxy-7-azabicyclo[4.2.1]nonan-8-one?
The canonical SMILES for (1S,2R,3R,4R,5S,6R)-7-acetyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxy-7-azabicyclo[4.2.1]nonan-8-one is CC(=O)N1C(=O)[C@H]2C[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,2R,3R,4R,5S,6R)-7-acetyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxy-7-azabicyclo[4.2.1]nonan-8-one?
The InChIKey is KEETZYFSJBNCDY-BVPSZOQCSA-N. The full InChI is InChI=1S/C22H43NO6Si2/c1-13(24)23-15-12-14(20(23)27)18(28-30(8,9)21(2,3)4)16(25)17(26)19(15)29-31(10,11)22(5,6)7/h14-19,25-26H,12H2,1-11H3/t14-,15+,16+,17+,18+,19-/m0/s1.
What are the key properties of (1S,2R,3R,4R,5S,6R)-7-acetyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxy-7-azabicyclo[4.2.1]nonan-8-one?
(1S,2R,3R,4R,5S,6R)-7-acetyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxy-7-azabicyclo[4.2.1]nonan-8-one has a molecular weight of 473.76 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,5S,6R)-7-acetyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxy-7-azabicyclo[4.2.1]nonan-8-one is sourced from PubChem (CID 11540115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).