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

C19H31NO4Si — CID 101050521

IUPAC(4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile
SMILESCO[C@H]1C=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-FCEWJHQRSA-N
MW365.55 g/mol
LogP3.96
Rot. Bonds3

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

(4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile (PubChem CID 101050521) has the molecular formula C19H31NO4Si and a molecular weight of 365.55 g/mol. Its IUPAC name is (4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-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-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile
PubChem CID101050521
Molecular FormulaC19H31NO4Si
Molecular Weight365.55 g/mol
Exact Mass365.20
IUPAC Name(4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile
SMILESCO[C@H]1C=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-FCEWJHQRSA-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'}

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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-dimethyl-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-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile (CID 101050521) is (4aR,5S,8aR)-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 (4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-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-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile is CO[C@H]1C=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 (4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile?
The InChIKey is HBUOQAAEQHRUIA-FCEWJHQRSA-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 (4aR,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile?
(4aR,5S,8aR)-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 (4aR,5S,8aR)-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 101050521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).