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

C20H33NO4Si — CID 10595904

IUPAC(4aS,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,7-trimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile
SMILESCOC1(O[Si](C)(C)C(C)(C)C)C=C(C)C[C@H]2OC(C)(C)CC(=O)[C@]21C#N
InChIInChI=1S/C20H33NO4Si/c1-14-10-16-19(13-21,15(22)12-18(5,6)24-16)20(11-14,23-7)25-26(8,9)17(2,3)4/h11,16H,10,12H2,1-9H3/t16-,19-,20?/m1/s1
InChIKeyJDFDFKMQAHMHLN-YPMWCJOZSA-N
MW379.57 g/mol
LogP4.35
Rot. Bonds3

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

(4aS,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,7-trimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile (PubChem CID 10595904) has the molecular formula C20H33NO4Si and a molecular weight of 379.57 g/mol. Its IUPAC name is (4aS,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,7-trimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile.

Molecular Properties

Compound Name(4aS,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,7-trimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile
PubChem CID10595904
Molecular FormulaC20H33NO4Si
Molecular Weight379.57 g/mol
Exact Mass379.22
IUPAC Name(4aS,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,7-trimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile
SMILESCOC1(O[Si](C)(C)C(C)(C)C)C=C(C)C[C@H]2OC(C)(C)CC(=O)[C@]21C#N
InChIInChI=1S/C20H33NO4Si/c1-14-10-16-19(13-21,15(22)12-18(5,6)24-16)20(11-14,23-7)25-26(8,9)17(2,3)4/h11,16H,10,12H2,1-9H3/t16-,19-,20?/m1/s1
InChIKeyJDFDFKMQAHMHLN-YPMWCJOZSA-N
XLogP4.35
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,7-trimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile?
The IUPAC name of (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) is (4aS,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,7-trimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile.
What is the SMILES notation for (4aS,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,7-trimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile?
The canonical SMILES for (4aS,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,7-trimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile is COC1(O[Si](C)(C)C(C)(C)C)C=C(C)C[C@H]2OC(C)(C)CC(=O)[C@]21C#N.
What is the InChIKey of (4aS,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,7-trimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile?
The InChIKey is JDFDFKMQAHMHLN-YPMWCJOZSA-N. The full InChI is InChI=1S/C20H33NO4Si/c1-14-10-16-19(13-21,15(22)12-18(5,6)24-16)20(11-14,23-7)25-26(8,9)17(2,3)4/h11,16H,10,12H2,1-9H3/t16-,19-,20?/m1/s1.
What are the key properties of (4aS,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,7-trimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile?
(4aS,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,7-trimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile has a molecular weight of 379.57 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,7-trimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile is sourced from PubChem (CID 10595904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).