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

C21H36O5Si — CID 10715794

IUPACethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate
SMILESCCOC(=O)[C@]12CC(C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1OC(C)(C)CC2=O
InChIInChI=1S/C21H36O5Si/c1-10-24-18(23)21-12-14(2)15(26-27(8,9)19(3,4)5)11-17(21)25-20(6,7)13-16(21)22/h17H,10-13H2,1-9H3/t17-,21+/m1/s1
InChIKeyKFBLRALKTKKVNC-UTKZUKDTSA-N
MW396.60 g/mol
LogP4.76
Rot. Bonds4

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

ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate (PubChem CID 10715794) has the molecular formula C21H36O5Si and a molecular weight of 396.60 g/mol. Its IUPAC name is ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate
PubChem CID10715794
Molecular FormulaC21H36O5Si
Molecular Weight396.60 g/mol
Exact Mass396.23
IUPAC Nameethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate
SMILESCCOC(=O)[C@]12CC(C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1OC(C)(C)CC2=O
InChIInChI=1S/C21H36O5Si/c1-10-24-18(23)21-12-14(2)15(26-27(8,9)19(3,4)5)11-17(21)25-20(6,7)13-16(21)22/h17H,10-13H2,1-9H3/t17-,21+/m1/s1
InChIKeyKFBLRALKTKKVNC-UTKZUKDTSA-N
XLogP4.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate 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

2-trimethylsilylethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate
CID 53474808
2-trimethylsilylethyl (4aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate
CID 134843981
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 (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5,5-tetramethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carboxylate
CID 10501742
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
ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate
CID 10548793
ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate
CID 10833787
ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carboxylate
CID 10961210
ethyl (1S,4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2-oxo-4,5,6,7-tetrahydro-3H-naphthalene-1-carboxylate
CID 11234367
(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
ethyl (4aS,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate
CID 101050526

Frequently Asked Questions

What is the IUPAC name of ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate?
The IUPAC name of ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate (CID 10715794) is ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate.
What is the SMILES notation for ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate?
The canonical SMILES for ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate is CCOC(=O)[C@]12CC(C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1OC(C)(C)CC2=O.
What is the InChIKey of ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate?
The InChIKey is KFBLRALKTKKVNC-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H36O5Si/c1-10-24-18(23)21-12-14(2)15(26-27(8,9)19(3,4)5)11-17(21)25-20(6,7)13-16(21)22/h17H,10-13H2,1-9H3/t17-,21+/m1/s1.
What are the key properties of ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate?
ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate has a molecular weight of 396.60 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate is sourced from PubChem (CID 10715794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).