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

C22H38O6Si — CID 101050526

IUPACethyl (4aS,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate
SMILESCCOC(=O)[C@@]12C(=O)CC(C)(C)O[C@@H]1CC(O[Si](C)(C)C(C)(C)C)=C(C)[C@@H]2OC
InChIInChI=1S/C22H38O6Si/c1-11-26-19(24)22-16(23)13-21(6,7)27-17(22)12-15(14(2)18(22)25-8)28-29(9,10)20(3,4)5/h17-18H,11-13H2,1-10H3/t17-,18+,22+/m1/s1
InChIKeyNJCQANIJRJBRCZ-FGSXEWAUSA-N
MW426.63 g/mol
LogP4.39
Rot. Bonds5

About 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

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 (PubChem CID 101050526) has the molecular formula C22H38O6Si and a molecular weight of 426.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (4aS,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate
PubChem CID101050526
Molecular FormulaC22H38O6Si
Molecular Weight426.63 g/mol
Exact Mass426.24
IUPAC Nameethyl (4aS,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate
SMILESCCOC(=O)[C@@]12C(=O)CC(C)(C)O[C@@H]1CC(O[Si](C)(C)C(C)(C)C)=C(C)[C@@H]2OC
InChIInChI=1S/C22H38O6Si/c1-11-26-19(24)22-16(23)13-21(6,7)27-17(22)12-15(14(2)18(22)25-8)28-29(9,10)20(3,4)5/h17-18H,11-13H2,1-10H3/t17-,18+,22+/m1/s1
InChIKeyNJCQANIJRJBRCZ-FGSXEWAUSA-N
XLogP4.39
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
CID 162415230
methyl (2R,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
CID 162415231
methyl (2S,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
CID 162415232
methyl (2S,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
CID 162415424
methyl (2R,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
CID 162415425
methyl (1R,2R,6R,7R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6,11-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
CID 162415426
methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
CID 162417843
(1R,4R,10S,11S,12S)-11-butyl-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione
CID 10387660
(1R,4R,10R,11R,12S)-11-butyl-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione
CID 10410116
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@]12C(=O)CC(C)(C)O[C@@H]1CC(O[Si](C)(C)C(C)(C)C)=C(C)[C@@H]2OC.
What is the InChIKey of 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?
The InChIKey is NJCQANIJRJBRCZ-FGSXEWAUSA-N. The full InChI is InChI=1S/C22H38O6Si/c1-11-26-19(24)22-16(23)13-21(6,7)27-17(22)12-15(14(2)18(22)25-8)28-29(9,10)20(3,4)5/h17-18H,11-13H2,1-10H3/t17-,18+,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 426.63 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101050526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).