2-[(2S,4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate

C23H42O3Si — CID 11794965

IUPAC2-[(2S,4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)[C@H]1CC2=C(C)CCC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C23H42O3Si/c1-16-12-11-13-23(8)19(16)14-18(22(6,7)25-17(2)24)15-20(23)26-27(9,10)21(3,4)5/h18,20H,11-15H2,1-10H3/t18-,20-,23-/m0/s1
InChIKeyGIZDZYJDRAKXLM-LEDOBFOHSA-N
MW394.67 g/mol
LogP6.64
Rot. Bonds4

About 2-[(2S,4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate

2-[(2S,4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate (PubChem CID 11794965) has the molecular formula C23H42O3Si and a molecular weight of 394.67 g/mol. Its IUPAC name is 2-[(2S,4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate.

Molecular Properties

Compound Name2-[(2S,4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate
PubChem CID11794965
Molecular FormulaC23H42O3Si
Molecular Weight394.67 g/mol
Exact Mass394.29
IUPAC Name2-[(2S,4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)[C@H]1CC2=C(C)CCC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C23H42O3Si/c1-16-12-11-13-23(8)19(16)14-18(22(6,7)25-17(2)24)15-20(23)26-27(9,10)21(3,4)5/h18,20H,11-15H2,1-10H3/t18-,20-,23-/m0/s1
InChIKeyGIZDZYJDRAKXLM-LEDOBFOHSA-N
XLogP6.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.67
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl 2,2-dimethylpropanoate
CID 10320852
2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate
CID 10826628
2-[(2S,4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol
CID 10618019
3-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]propyl acetate
CID 10760633
3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]propyl acetate
CID 10760634
[(1R,2R,5R,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohexyl] acetate
CID 11025023
2-[(2R,4R,4aR)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol
CID 101706774

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate?
The IUPAC name of 2-[(2S,4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate (CID 11794965) is 2-[(2S,4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate.
What is the SMILES notation for 2-[(2S,4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate?
The canonical SMILES for 2-[(2S,4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate is CC(=O)OC(C)(C)[C@H]1CC2=C(C)CCC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of 2-[(2S,4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate?
The InChIKey is GIZDZYJDRAKXLM-LEDOBFOHSA-N. The full InChI is InChI=1S/C23H42O3Si/c1-16-12-11-13-23(8)19(16)14-18(22(6,7)25-17(2)24)15-20(23)26-27(9,10)21(3,4)5/h18,20H,11-15H2,1-10H3/t18-,20-,23-/m0/s1.
What are the key properties of 2-[(2S,4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate?
2-[(2S,4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate has a molecular weight of 394.67 g/mol, XLogP of 6.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate is sourced from PubChem (CID 11794965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).