ethyl (4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate

C20H34O4Si — CID 11326064

IUPACethyl (4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESCCOC(=O)C1=C2CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)CCC1=O
InChIInChI=1S/C20H34O4Si/c1-8-23-18(22)17-14-10-9-11-16(20(14,5)13-12-15(17)21)24-25(6,7)19(2,3)4/h16H,8-13H2,1-7H3/t16-,20-/m1/s1
InChIKeyAVVYFAQXEBFKHW-OXQOHEQNSA-N
MW366.57 g/mol
LogP4.79
Rot. Bonds4

About ethyl (4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate

ethyl (4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate (PubChem CID 11326064) has the molecular formula C20H34O4Si and a molecular weight of 366.57 g/mol. Its IUPAC name is ethyl (4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate
PubChem CID11326064
Molecular FormulaC20H34O4Si
Molecular Weight366.57 g/mol
Exact Mass366.22
IUPAC Nameethyl (4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESCCOC(=O)C1=C2CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)CCC1=O
InChIInChI=1S/C20H34O4Si/c1-8-23-18(22)17-14-10-9-11-16(20(14,5)13-12-15(17)21)24-25(6,7)19(2,3)4/h16H,8-13H2,1-7H3/t16-,20-/m1/s1
InChIKeyAVVYFAQXEBFKHW-OXQOHEQNSA-N
XLogP4.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.57
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
CID 58379359
methyl (7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
CID 140671895
[(4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 10902478
methyl (4R,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-1,5-dioxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate
CID 11143091
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
methyl (4aS,5R)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate
CID 11334988
methyl (4aR,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate
CID 11425982
4-[5-[Tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]butan-2-yl acetate
CID 21604593
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
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
ethyl (4aS,5S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate
CID 101050526
methyl (4aS,5S)-5-acetyloxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate
CID 101211815

Frequently Asked Questions

What is the IUPAC name of ethyl (4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate?
The IUPAC name of ethyl (4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate (CID 11326064) is ethyl (4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate.
What is the SMILES notation for ethyl (4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate?
The canonical SMILES for ethyl (4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate is CCOC(=O)C1=C2CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)CCC1=O.
What is the InChIKey of ethyl (4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate?
The InChIKey is AVVYFAQXEBFKHW-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H34O4Si/c1-8-23-18(22)17-14-10-9-11-16(20(14,5)13-12-15(17)21)24-25(6,7)19(2,3)4/h16H,8-13H2,1-7H3/t16-,20-/m1/s1.
What are the key properties of ethyl (4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate?
ethyl (4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate has a molecular weight of 366.57 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 11326064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).