methyl (2R,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-3,6,7,8-tetrahydro-2H-naphthalene-2-carboxylate

C21H36O4Si — CID 99772595

IUPACmethyl (2R,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-3,6,7,8-tetrahydro-2H-naphthalene-2-carboxylate
SMILESCOC(=O)[C@@H]1CC=C2C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)C1=O
InChIInChI=1S/C21H36O4Si/c1-19(2,3)26(8,9)25-16-12-13-21(6)15(20(16,4)5)11-10-14(17(21)22)18(23)24-7/h11,14,16H,10,12-13H2,1-9H3/t14-,16+,21-/m1/s1
InChIKeyOWSGLNJXHQYREH-IVZHQMGZSA-N
MW380.60 g/mol
LogP4.89
Rot. Bonds3

About methyl (2R,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-3,6,7,8-tetrahydro-2H-naphthalene-2-carboxylate

methyl (2R,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-3,6,7,8-tetrahydro-2H-naphthalene-2-carboxylate (PubChem CID 99772595) has the molecular formula C21H36O4Si and a molecular weight of 380.60 g/mol. Its IUPAC name is methyl (2R,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-3,6,7,8-tetrahydro-2H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-3,6,7,8-tetrahydro-2H-naphthalene-2-carboxylate
PubChem CID99772595
Molecular FormulaC21H36O4Si
Molecular Weight380.60 g/mol
Exact Mass380.24
IUPAC Namemethyl (2R,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-3,6,7,8-tetrahydro-2H-naphthalene-2-carboxylate
SMILESCOC(=O)[C@@H]1CC=C2C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)C1=O
InChIInChI=1S/C21H36O4Si/c1-19(2,3)26(8,9)25-16-12-13-21(6)15(20(16,4)5)11-10-14(17(21)22)18(23)24-7/h11,14,16H,10,12-13H2,1-9H3/t14-,16+,21-/m1/s1
InChIKeyOWSGLNJXHQYREH-IVZHQMGZSA-N
XLogP4.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.60
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-3,6,7,8-tetrahydro-2H-naphthalene-2-carboxylate with MolForge

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Related Compounds

[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 14726093
[(1S,3S,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 18641960
methyl (4S,4aR,5S,6R)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate
CID 10864932
[(1S,3R,7R,8R,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,5,7,8,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate
CID 11124338
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
ethyl (4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate
CID 11326064
cis-dimethyl (3S,4R)-3-[(E)-3-tributylstannylprop-1-enyl]-4-trimethylsilyloxycyclohexane-1,1-dicarboxylate
CID 12122486
ethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-3-oxobutanoate
CID 46848802
ethyl (1R,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxo-7a-prop-2-enyl-1,2,6,7-tetrahydroindene-4-carboxylate
CID 53343871
methyl (2S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-3,6,7,8-tetrahydro-2H-naphthalene-2-carboxylate
CID 99772594
dimethyl (1S,6S,7S)-3-butyl-7-[tert-butyl(dimethyl)silyl]oxybicyclo[4.3.1]deca-2,4-diene-8,8-dicarboxylate
CID 101213798
dimethyl (1S,6S,7R)-3-butyl-7-[tert-butyl(dimethyl)silyl]oxybicyclo[4.3.1]deca-2,4-diene-8,8-dicarboxylate
CID 101213799

Frequently Asked Questions

What is the IUPAC name of methyl (2R,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-3,6,7,8-tetrahydro-2H-naphthalene-2-carboxylate?
The IUPAC name of methyl (2R,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-3,6,7,8-tetrahydro-2H-naphthalene-2-carboxylate (CID 99772595) is methyl (2R,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-3,6,7,8-tetrahydro-2H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl (2R,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-3,6,7,8-tetrahydro-2H-naphthalene-2-carboxylate?
The canonical SMILES for methyl (2R,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-3,6,7,8-tetrahydro-2H-naphthalene-2-carboxylate is COC(=O)[C@@H]1CC=C2C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)C1=O.
What is the InChIKey of methyl (2R,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-3,6,7,8-tetrahydro-2H-naphthalene-2-carboxylate?
The InChIKey is OWSGLNJXHQYREH-IVZHQMGZSA-N. The full InChI is InChI=1S/C21H36O4Si/c1-19(2,3)26(8,9)25-16-12-13-21(6)15(20(16,4)5)11-10-14(17(21)22)18(23)24-7/h11,14,16H,10,12-13H2,1-9H3/t14-,16+,21-/m1/s1.
What are the key properties of methyl (2R,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-3,6,7,8-tetrahydro-2H-naphthalene-2-carboxylate?
methyl (2R,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-3,6,7,8-tetrahydro-2H-naphthalene-2-carboxylate has a molecular weight of 380.60 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-3,6,7,8-tetrahydro-2H-naphthalene-2-carboxylate is sourced from PubChem (CID 99772595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).