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

C21H36O6Si — CID 134889283

IUPACethyl (4aR,8aS)-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)O[C@H]1CC(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-/m0/s1
InChIKeyCGVZJTAGTHGKPC-WURXZWLQSA-N
MW412.60 g/mol
LogP4.00
Rot. Bonds5

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

ethyl (4aR,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate (PubChem CID 134889283) has the molecular formula C21H36O6Si and a molecular weight of 412.60 g/mol. Its IUPAC name is ethyl (4aR,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate
PubChem CID134889283
Molecular FormulaC21H36O6Si
Molecular Weight412.60 g/mol
Exact Mass412.23
IUPAC Nameethyl (4aR,8aS)-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)O[C@H]1CC(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-/m0/s1
InChIKeyCGVZJTAGTHGKPC-WURXZWLQSA-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'}

Analyze ethyl (4aR,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-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

ethyl (2S)-2-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]propanoate
CID 10577701
(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134841388
(4aS,8aS)-4a-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one
CID 134889300
(4aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile
CID 134889408
methyl (1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-1-[(E)-hex-4-enoyl]-2-methoxycyclohex-3-ene-1-carboxylate
CID 134946622
[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-5-[(2S,4Z,6R)-6-[(E)-3,3-dimethyl-5-triethylsilylpent-1-en-4-ynyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-3,3-dimethyl-4-oxopentan-2-yl] acetate
CID 155929749
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

Frequently Asked Questions

What is the IUPAC name of ethyl (4aR,8aS)-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 (4aR,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate (CID 134889283) is ethyl (4aR,8aS)-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 (4aR,8aS)-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 (4aR,8aS)-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)O[C@H]1CC(O[Si](C)(C)C(C)(C)C)=CC2OC.
What is the InChIKey of ethyl (4aR,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate?
The InChIKey is CGVZJTAGTHGKPC-WURXZWLQSA-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-/m0/s1.
What are the key properties of ethyl (4aR,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate?
ethyl (4aR,8aS)-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 (4aR,8aS)-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 134889283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).