(4aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile

C19H31NO4Si — CID 134889408

IUPAC(4aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile
SMILESCOC1C=C(O[Si](C)(C)C(C)(C)C)C[C@@H]2OC(C)(C)CC(=O)[C@]12C#N
InChIInChI=1S/C19H31NO4Si/c1-17(2,3)25(7,8)24-13-9-15(22-6)19(12-20)14(21)11-18(4,5)23-16(19)10-13/h9,15-16H,10-11H2,1-8H3/t15?,16-,19+/m0/s1
InChIKeyHBUOQAAEQHRUIA-UDGGGLCFSA-N
MW365.55 g/mol
LogP3.96
Rot. Bonds3

About (4aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile

(4aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile (PubChem CID 134889408) has the molecular formula C19H31NO4Si and a molecular weight of 365.55 g/mol. Its IUPAC name is (4aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile.

Molecular Properties

Compound Name(4aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile
PubChem CID134889408
Molecular FormulaC19H31NO4Si
Molecular Weight365.55 g/mol
Exact Mass365.20
IUPAC Name(4aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile
SMILESCOC1C=C(O[Si](C)(C)C(C)(C)C)C[C@@H]2OC(C)(C)CC(=O)[C@]12C#N
InChIInChI=1S/C19H31NO4Si/c1-17(2,3)25(7,8)24-13-9-15(22-6)19(12-20)14(21)11-18(4,5)23-16(19)10-13/h9,15-16H,10-11H2,1-8H3/t15?,16-,19+/m0/s1
InChIKeyHBUOQAAEQHRUIA-UDGGGLCFSA-N
XLogP3.96
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.55
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile 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

ethyl (4aR,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate
CID 134889283
(4aS,8aS)-4a-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one
CID 134889300
ethyl (4aS,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate
CID 10501849
(4aS,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,7-trimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile
CID 10595904
(4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile
CID 10736558
(4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5,5-tetramethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile
CID 10808725
(4aS,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile
CID 11003793
(4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile
CID 101050521
(4aR,5S,8aR)-4a-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one
CID 101050524
(4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile
CID 101050527
ethyl (4aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate
CID 101077994
(4aR,5S)-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile
CID 101078023

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile?
The IUPAC name of (4aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile (CID 134889408) is (4aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile.
What is the SMILES notation for (4aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile?
The canonical SMILES for (4aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile is COC1C=C(O[Si](C)(C)C(C)(C)C)C[C@@H]2OC(C)(C)CC(=O)[C@]12C#N.
What is the InChIKey of (4aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile?
The InChIKey is HBUOQAAEQHRUIA-UDGGGLCFSA-N. The full InChI is InChI=1S/C19H31NO4Si/c1-17(2,3)25(7,8)24-13-9-15(22-6)19(12-20)14(21)11-18(4,5)23-16(19)10-13/h9,15-16H,10-11H2,1-8H3/t15?,16-,19+/m0/s1.
What are the key properties of (4aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile?
(4aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile has a molecular weight of 365.55 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile is sourced from PubChem (CID 134889408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).