ethyl 1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate

C19H36O3Si — CID 11110595

IUPACethyl 1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
SMILESCCOC(=O)C12CCCCC1C(O[Si](C)(C)C(C)(C)C)CCC2
InChIInChI=1S/C19H36O3Si/c1-7-21-17(20)19-13-9-8-11-15(19)16(12-10-14-19)22-23(5,6)18(2,3)4/h15-16H,7-14H2,1-6H3
InChIKeyCWMCKQVUSNGRJP-UHFFFAOYSA-N
MW340.58 g/mol
LogP5.30
Rot. Bonds4

About ethyl 1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate

ethyl 1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate (PubChem CID 11110595) has the molecular formula C19H36O3Si and a molecular weight of 340.58 g/mol. Its IUPAC name is ethyl 1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate.

Molecular Properties

Compound Nameethyl 1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
PubChem CID11110595
Molecular FormulaC19H36O3Si
Molecular Weight340.58 g/mol
Exact Mass340.24
IUPAC Nameethyl 1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
SMILESCCOC(=O)C12CCCCC1C(O[Si](C)(C)C(C)(C)C)CCC2
InChIInChI=1S/C19H36O3Si/c1-7-21-17(20)19-13-9-8-11-15(19)16(12-10-14-19)22-23(5,6)18(2,3)4/h15-16H,7-14H2,1-6H3
InChIKeyCWMCKQVUSNGRJP-UHFFFAOYSA-N
XLogP5.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.58
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethyl 1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate with MolForge

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Related Compounds

(4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 10928064
(4aR,6aR,8S,10aS,10bR)-4a,7,7,10a-tetramethyl-8-triethylsilyloxy-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one
CID 11133011
(3aR,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydrobenzo[g][2]benzofuran-1-one
CID 11455027
(4S,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione
CID 24764394
1-[(1S,4aR,8aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]ethanone
CID 135018526
(4aSR,8SR,8aSR)-8-((tert-butyldimethylsilyl)oxy)-4a-methyloctahydronaphthalen-1(2H)-one
CID 139192392
(4aR,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one
CID 9973554
(4S,4aS,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 10335596
(4aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one
CID 10424674
methyl (1R,2R,4R,4aS,4bR,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
CID 102253836
ethyl (2S,4S,4aS,5S,6S,8aS)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-(2,2-dimethylbutanoyloxy)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 15057968
propan-2-yl (2S,4S,4aS,5S,6S,8aS)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-(2,2-dimethylbutanoyloxy)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 15057970

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate?
The IUPAC name of ethyl 1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate (CID 11110595) is ethyl 1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate.
What is the SMILES notation for ethyl 1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate?
The canonical SMILES for ethyl 1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate is CCOC(=O)C12CCCCC1C(O[Si](C)(C)C(C)(C)C)CCC2.
What is the InChIKey of ethyl 1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate?
The InChIKey is CWMCKQVUSNGRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3Si/c1-7-21-17(20)19-13-9-8-11-15(19)16(12-10-14-19)22-23(5,6)18(2,3)4/h15-16H,7-14H2,1-6H3.
What are the key properties of ethyl 1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate?
ethyl 1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate has a molecular weight of 340.58 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate is sourced from PubChem (CID 11110595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).