(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

C18H29NO4Si — CID 11337089

IUPAC(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
SMILESCC(=O)N1C(=O)[C@@H]2C[C@H]3C=C[C@@]2(O3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C18H29NO4Si/c1-11-15(23-24(6,7)17(3,4)5)18-9-8-13(22-18)10-14(18)16(21)19(11)12(2)20/h8-9,11,13-15H,10H2,1-7H3/t11-,13+,14-,15-,18-/m0/s1
InChIKeyXHGLBDADMISTKL-GQCKSHLBSA-N
MW351.52 g/mol
LogP2.87
Rot. Bonds2

About (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

(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 (PubChem CID 11337089) has the molecular formula C18H29NO4Si and a molecular weight of 351.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11337089
Molecular FormulaC18H29NO4Si
Molecular Weight351.52 g/mol
Exact Mass351.19
IUPAC Name(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
SMILESCC(=O)N1C(=O)[C@@H]2C[C@H]3C=C[C@@]2(O3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C18H29NO4Si/c1-11-15(23-24(6,7)17(3,4)5)18-9-8-13(22-18)10-14(18)16(21)19(11)12(2)20/h8-9,11,13-15H,10H2,1-7H3/t11-,13+,14-,15-,18-/m0/s1
InChIKeyXHGLBDADMISTKL-GQCKSHLBSA-N
XLogP2.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
1-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyloxan-2-yl]ethanone
CID 10924589
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-2-en-1-one
CID 24814599
(3R,5S)-1-acetyl-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 11714230
(1R,2R,7R,8aR)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one
CID 71505796
tert-butyl-dimethyl-[[1-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]oxy]silane
CID 117070284
(4S,6S,7S,8R,9R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,6-dimethyl-5-oxaspiro[3.5]nonan-2-one
CID 134866555
(4R,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-6-en-8-one
CID 101333069
(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcyclohex-2-en-1-one
CID 23631211
[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] acetate
CID 10978542
1-[(3S,5R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1,4-dioxaspiro[2.4]heptan-5-yl]pyrimidine-2,4-dione
CID 71566881

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1C(=O)[C@@H]2C[C@H]3C=C[C@@]2(O3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is XHGLBDADMISTKL-GQCKSHLBSA-N. The full InChI is InChI=1S/C18H29NO4Si/c1-11-15(23-24(6,7)17(3,4)5)18-9-8-13(22-18)10-14(18)16(21)19(11)12(2)20/h8-9,11,13-15H,10H2,1-7H3/t11-,13+,14-,15-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 351.52 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11337089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).