(4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile

C20H33NO4Si — CID 101050527

IUPAC(4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile
SMILESCO[C@H]1C(C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]2OC(C)(C)CC(=O)[C@]21C#N
InChIInChI=1S/C20H33NO4Si/c1-13-14(25-26(8,9)18(2,3)4)10-16-20(12-21,17(13)23-7)15(22)11-19(5,6)24-16/h16-17H,10-11H2,1-9H3/t16-,17+,20-/m1/s1
InChIKeyQQOHHBAECORVCN-FUHIMQAGSA-N
MW379.57 g/mol
LogP4.35
Rot. Bonds3

About (4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile

(4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile (PubChem CID 101050527) has the molecular formula C20H33NO4Si and a molecular weight of 379.57 g/mol. Its IUPAC name is (4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile.

Molecular Properties

Compound Name(4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile
PubChem CID101050527
Molecular FormulaC20H33NO4Si
Molecular Weight379.57 g/mol
Exact Mass379.22
IUPAC Name(4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile
SMILESCO[C@H]1C(C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]2OC(C)(C)CC(=O)[C@]21C#N
InChIInChI=1S/C20H33NO4Si/c1-13-14(25-26(8,9)18(2,3)4)10-16-20(12-21,17(13)23-7)15(22)11-19(5,6)24-16/h16-17H,10-11H2,1-9H3/t16-,17+,20-/m1/s1
InChIKeyQQOHHBAECORVCN-FUHIMQAGSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile?
The IUPAC name of (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) is (4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile.
What is the SMILES notation for (4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile?
The canonical SMILES for (4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile is CO[C@H]1C(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 (4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile?
The InChIKey is QQOHHBAECORVCN-FUHIMQAGSA-N. The full InChI is InChI=1S/C20H33NO4Si/c1-13-14(25-26(8,9)18(2,3)4)10-16-20(12-21,17(13)23-7)15(22)11-19(5,6)24-16/h16-17H,10-11H2,1-9H3/t16-,17+,20-/m1/s1.
What are the key properties of (4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile?
(4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-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 (4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile is sourced from PubChem (CID 101050527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).