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

C21H36O6Si — CID 101077994

IUPACethyl (4aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate
SMILESCCOC(=O)[C@@]12C(=O)CC(C)(C)OC1CC(O[Si](C)(C)C(C)(C)C)=CC2OC
InChIInChI=1S/C21H36O6Si/c1-10-25-18(23)21-15(22)13-20(5,6)26-17(21)12-14(11-16(21)24-7)27-28(8,9)19(2,3)4/h11,16-17H,10,12-13H2,1-9H3/t16?,17?,21-/m1/s1
InChIKeyCGVZJTAGTHGKPC-MYKUNDNFSA-N
MW412.60 g/mol
LogP4.00
Rot. Bonds5

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

ethyl (4aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate (PubChem CID 101077994) has the molecular formula C21H36O6Si and a molecular weight of 412.60 g/mol. Its IUPAC name is ethyl (4aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate.

Molecular Properties

Compound Nameethyl (4aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate
PubChem CID101077994
Molecular FormulaC21H36O6Si
Molecular Weight412.60 g/mol
Exact Mass412.23
IUPAC Nameethyl (4aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate
SMILESCCOC(=O)[C@@]12C(=O)CC(C)(C)OC1CC(O[Si](C)(C)C(C)(C)C)=CC2OC
InChIInChI=1S/C21H36O6Si/c1-10-25-18(23)21-15(22)13-20(5,6)26-17(21)12-14(11-16(21)24-7)27-28(8,9)19(2,3)4/h11,16-17H,10,12-13H2,1-9H3/t16?,17?,21-/m1/s1
InChIKeyCGVZJTAGTHGKPC-MYKUNDNFSA-N
XLogP4.00
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 54.00
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate?
The IUPAC name of ethyl (4aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate (CID 101077994) is ethyl (4aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate.
What is the SMILES notation for ethyl (4aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate?
The canonical SMILES for ethyl (4aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate is CCOC(=O)[C@@]12C(=O)CC(C)(C)OC1CC(O[Si](C)(C)C(C)(C)C)=CC2OC.
What is the InChIKey of ethyl (4aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate?
The InChIKey is CGVZJTAGTHGKPC-MYKUNDNFSA-N. The full InChI is InChI=1S/C21H36O6Si/c1-10-25-18(23)21-15(22)13-20(5,6)26-17(21)12-14(11-16(21)24-7)27-28(8,9)19(2,3)4/h11,16-17H,10,12-13H2,1-9H3/t16?,17?,21-/m1/s1.
What are the key properties of ethyl (4aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate?
ethyl (4aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate has a molecular weight of 412.60 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate is sourced from PubChem (CID 101077994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).