ethyl (1S,4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2-oxo-4,5,6,7-tetrahydro-3H-naphthalene-1-carboxylate

C21H36O4Si — CID 11234367

IUPACethyl (1S,4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2-oxo-4,5,6,7-tetrahydro-3H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@]1(C)C(=O)CC[C@]2(C)C1=CCC[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O4Si/c1-9-24-18(23)21(6)15-11-10-12-17(20(15,5)14-13-16(21)22)25-26(7,8)19(2,3)4/h11,17H,9-10,12-14H2,1-8H3/t17-,20-,21+/m1/s1
InChIKeyWQPGHJCSLYPIJR-UIFIKXQLSA-N
MW380.60 g/mol
LogP5.04
Rot. Bonds4

About ethyl (1S,4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2-oxo-4,5,6,7-tetrahydro-3H-naphthalene-1-carboxylate

ethyl (1S,4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2-oxo-4,5,6,7-tetrahydro-3H-naphthalene-1-carboxylate (PubChem CID 11234367) has the molecular formula C21H36O4Si and a molecular weight of 380.60 g/mol. Its IUPAC name is ethyl (1S,4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2-oxo-4,5,6,7-tetrahydro-3H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2-oxo-4,5,6,7-tetrahydro-3H-naphthalene-1-carboxylate
PubChem CID11234367
Molecular FormulaC21H36O4Si
Molecular Weight380.60 g/mol
Exact Mass380.24
IUPAC Nameethyl (1S,4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2-oxo-4,5,6,7-tetrahydro-3H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@]1(C)C(=O)CC[C@]2(C)C1=CCC[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O4Si/c1-9-24-18(23)21(6)15-11-10-12-17(20(15,5)14-13-16(21)22)25-26(7,8)19(2,3)4/h11,17H,9-10,12-14H2,1-8H3/t17-,20-,21+/m1/s1
InChIKeyWQPGHJCSLYPIJR-UIFIKXQLSA-N
XLogP5.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.60
LogP ≤ 55.04
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'}

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Related Compounds

tert-butyl (1R,3Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-oxocyclonon-3-ene-1-carboxylate
CID 11372492
tert-butyl (3Z,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
CID 11718207
2-trimethylsilylethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate
CID 53474808
tert-butyl (1R,3Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
CID 134831500
ethyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate
CID 134835025
2-trimethylsilylethyl (4aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate
CID 134843981
tert-butyl (3Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
CID 135013811
tert-butyl (1S,3Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
CID 135013813
tert-butyl (1S,3Z)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
CID 135013814
[(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
methyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-5-methoxy-5-oxopent-2-enyl]cyclohexane-1-carboxylate
CID 70262120
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 (1S,4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2-oxo-4,5,6,7-tetrahydro-3H-naphthalene-1-carboxylate?
The IUPAC name of 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) is ethyl (1S,4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2-oxo-4,5,6,7-tetrahydro-3H-naphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1S,4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2-oxo-4,5,6,7-tetrahydro-3H-naphthalene-1-carboxylate?
The canonical SMILES for ethyl (1S,4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2-oxo-4,5,6,7-tetrahydro-3H-naphthalene-1-carboxylate is CCOC(=O)[C@]1(C)C(=O)CC[C@]2(C)C1=CCC[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (1S,4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2-oxo-4,5,6,7-tetrahydro-3H-naphthalene-1-carboxylate?
The InChIKey is WQPGHJCSLYPIJR-UIFIKXQLSA-N. The full InChI is InChI=1S/C21H36O4Si/c1-9-24-18(23)21(6)15-11-10-12-17(20(15,5)14-13-16(21)22)25-26(7,8)19(2,3)4/h11,17H,9-10,12-14H2,1-8H3/t17-,20-,21+/m1/s1.
What are the key properties of ethyl (1S,4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2-oxo-4,5,6,7-tetrahydro-3H-naphthalene-1-carboxylate?
ethyl (1S,4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2-oxo-4,5,6,7-tetrahydro-3H-naphthalene-1-carboxylate has a molecular weight of 380.60 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2-oxo-4,5,6,7-tetrahydro-3H-naphthalene-1-carboxylate is sourced from PubChem (CID 11234367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).