(4aS,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile

C20H33NO5Si — CID 11003793

IUPAC(4aS,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile
SMILESCOC1(OC)C=C(O[Si](C)(C)C(C)(C)C)C[C@H]2OC(C)(C)CC(=O)[C@]21C#N
InChIInChI=1S/C20H33NO5Si/c1-17(2,3)27(8,9)26-14-10-16-19(13-21,20(11-14,23-6)24-7)15(22)12-18(4,5)25-16/h11,16H,10,12H2,1-9H3/t16-,19-/m1/s1
InChIKeyBUBVVYUUMWPASX-VQIMIIECSA-N
MW395.57 g/mol
LogP3.93
Rot. Bonds4

About (4aS,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile

(4aS,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile (PubChem CID 11003793) has the molecular formula C20H33NO5Si and a molecular weight of 395.57 g/mol. Its IUPAC name is (4aS,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile.

Molecular Properties

Compound Name(4aS,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile
PubChem CID11003793
Molecular FormulaC20H33NO5Si
Molecular Weight395.57 g/mol
Exact Mass395.21
IUPAC Name(4aS,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile
SMILESCOC1(OC)C=C(O[Si](C)(C)C(C)(C)C)C[C@H]2OC(C)(C)CC(=O)[C@]21C#N
InChIInChI=1S/C20H33NO5Si/c1-17(2,3)27(8,9)26-14-10-16-19(13-21,20(11-14,23-6)24-7)15(22)12-18(4,5)25-16/h11,16H,10,12H2,1-9H3/t16-,19-/m1/s1
InChIKeyBUBVVYUUMWPASX-VQIMIIECSA-N
XLogP3.93
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4aS,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-4-oxo-8,8a-dihydro-3H-chromene-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

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile?
The IUPAC name of (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) is (4aS,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile.
What is the SMILES notation for (4aS,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile?
The canonical SMILES for (4aS,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile is COC1(OC)C=C(O[Si](C)(C)C(C)(C)C)C[C@H]2OC(C)(C)CC(=O)[C@]21C#N.
What is the InChIKey of (4aS,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile?
The InChIKey is BUBVVYUUMWPASX-VQIMIIECSA-N. The full InChI is InChI=1S/C20H33NO5Si/c1-17(2,3)27(8,9)26-14-10-16-19(13-21,20(11-14,23-6)24-7)15(22)12-18(4,5)25-16/h11,16H,10,12H2,1-9H3/t16-,19-/m1/s1.
What are the key properties of (4aS,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile?
(4aS,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile has a molecular weight of 395.57 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile is sourced from PubChem (CID 11003793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).