2-trimethylsilylethyl 3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate

C20H36O3Si — CID 552875

IUPAC2-trimethylsilylethyl 3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESCC1=C(C(=O)OCC[Si](C)(C)C)C2(C)CCCC(C)(C)C2CC1O
InChIInChI=1S/C20H36O3Si/c1-14-15(21)13-16-19(2,3)9-8-10-20(16,4)17(14)18(22)23-11-12-24(5,6)7/h15-16,21H,8-13H2,1-7H3
InChIKeyNXBMIRIYWOKJJP-UHFFFAOYSA-N
MW352.59 g/mol
LogP4.78
Rot. Bonds4

About 2-trimethylsilylethyl 3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate

2-trimethylsilylethyl 3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate (PubChem CID 552875) has the molecular formula C20H36O3Si and a molecular weight of 352.59 g/mol. Its IUPAC name is 2-trimethylsilylethyl 3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl 3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
PubChem CID552875
Molecular FormulaC20H36O3Si
Molecular Weight352.59 g/mol
Exact Mass352.24
IUPAC Name2-trimethylsilylethyl 3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESCC1=C(C(=O)OCC[Si](C)(C)C)C2(C)CCCC(C)(C)C2CC1O
InChIInChI=1S/C20H36O3Si/c1-14-15(21)13-16-19(2,3)9-8-10-20(16,4)17(14)18(22)23-11-12-24(5,6)7/h15-16,21H,8-13H2,1-7H3
InChIKeyNXBMIRIYWOKJJP-UHFFFAOYSA-N
XLogP4.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.59
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S,4aR,4bS,8aS,10aR)-3-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-1-carboxylate
CID 53495560
3-ethoxy-4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one
CID 85401948
(2R,4aR,8aR)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol
CID 163044754
4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
CID 22967439
methyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate
CID 585506
2-trimethylsilylethyl 4-hydroxy-1-methylcyclohexane-1-carboxylate
CID 142508516
ethyl 3-[[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-6-methyl-2,4-bis(2-trimethylsilylethoxymethoxy)benzoate
CID 10580216
2-trimethylsilylethyl 4-(2-chloro-2-oxoethyl)benzoate
CID 10804066
acetic acid;7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
CID 71438247
2-(1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)propyl acetate
CID 162931884
[4-(2-trimethylsilylethoxycarbonyl)phenyl] 8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate
CID 22571575
[(2S)-2-[(4bS,8aS,10R)-3-acetyloxy-10-hydroxy-4b,8,8-trimethyl-1,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl] acetate
CID 162999299

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The IUPAC name of 2-trimethylsilylethyl 3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate (CID 552875) is 2-trimethylsilylethyl 3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl 3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl 3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate is CC1=C(C(=O)OCC[Si](C)(C)C)C2(C)CCCC(C)(C)C2CC1O.
What is the InChIKey of 2-trimethylsilylethyl 3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The InChIKey is NXBMIRIYWOKJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O3Si/c1-14-15(21)13-16-19(2,3)9-8-10-20(16,4)17(14)18(22)23-11-12-24(5,6)7/h15-16,21H,8-13H2,1-7H3.
What are the key properties of 2-trimethylsilylethyl 3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
2-trimethylsilylethyl 3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate has a molecular weight of 352.59 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 552875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).