1-[(3R,3aR,7aS)-2-[tert-butyl(dimethyl)silyl]-3-methyl-3,4,5,6,7,7a-hexahydroinden-3a-yl]ethanone

C18H32OSi — CID 10017242

IUPAC1-[(3R,3aR,7aS)-2-[tert-butyl(dimethyl)silyl]-3-methyl-3,4,5,6,7,7a-hexahydroinden-3a-yl]ethanone
SMILESCC(=O)[C@]12CCCC[C@H]1C=C([Si](C)(C)C(C)(C)C)[C@@H]2C
InChIInChI=1S/C18H32OSi/c1-13-16(20(6,7)17(3,4)5)12-15-10-8-9-11-18(13,15)14(2)19/h12-13,15H,8-11H2,1-7H3/t13-,15-,18+/m0/s1
InChIKeyRUSFXOXZBSYNSA-DHSIGJKJSA-N
MW292.54 g/mol
LogP5.38
Rot. Bonds2

About 1-[(3R,3aR,7aS)-2-[tert-butyl(dimethyl)silyl]-3-methyl-3,4,5,6,7,7a-hexahydroinden-3a-yl]ethanone

1-[(3R,3aR,7aS)-2-[tert-butyl(dimethyl)silyl]-3-methyl-3,4,5,6,7,7a-hexahydroinden-3a-yl]ethanone (PubChem CID 10017242) has the molecular formula C18H32OSi and a molecular weight of 292.54 g/mol. Its IUPAC name is 1-[(3R,3aR,7aS)-2-[tert-butyl(dimethyl)silyl]-3-methyl-3,4,5,6,7,7a-hexahydroinden-3a-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,3aR,7aS)-2-[tert-butyl(dimethyl)silyl]-3-methyl-3,4,5,6,7,7a-hexahydroinden-3a-yl]ethanone
PubChem CID10017242
Molecular FormulaC18H32OSi
Molecular Weight292.54 g/mol
Exact Mass292.22
IUPAC Name1-[(3R,3aR,7aS)-2-[tert-butyl(dimethyl)silyl]-3-methyl-3,4,5,6,7,7a-hexahydroinden-3a-yl]ethanone
SMILESCC(=O)[C@]12CCCC[C@H]1C=C([Si](C)(C)C(C)(C)C)[C@@H]2C
InChIInChI=1S/C18H32OSi/c1-13-16(20(6,7)17(3,4)5)12-15-10-8-9-11-18(13,15)14(2)19/h12-13,15H,8-11H2,1-7H3/t13-,15-,18+/m0/s1
InChIKeyRUSFXOXZBSYNSA-DHSIGJKJSA-N
XLogP5.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.54
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,7R)-7-[tert-butyl(dimethyl)silyl]oxybicyclo[5.2.0]non-8-ene-8-carboxylate
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CID 67592724
1-[(1S,2S)-2-hydroxy-1-methylcyclohexyl]ethanone
CID 42646159
(3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate
CID 118504396
(2,3a,4,5-tetramethyl-7,8,9,10-tetrahydro-6aH-benzo[h][1,3]benzodioxol-4-yl) acetate
CID 154223068
1-[(1R,2S)-1-(furan-2-yl)-2-hydroxycyclohexyl]ethanone
CID 11458439
2-amino-2-methyl-1-(6-oxaspiro[4.5]decan-9-yl)propan-1-one
CID 116560117
2-amino-1-(6-oxaspiro[4.5]decan-9-yl)propan-1-one
CID 116551698
(2-methyl-1,3-thiazol-4-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 105119078
[(2S,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-thiaspiro[4.4]nonan-2-yl] acetate
CID 99772748
[(9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-thiaspiro[4.4]nonan-2-yl] acetate
CID 117070935
2-methyl-1-(6-oxaspiro[4.5]decan-9-yl)-2-pyrrolidin-1-ylpropan-1-ol
CID 79920933

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR,7aS)-2-[tert-butyl(dimethyl)silyl]-3-methyl-3,4,5,6,7,7a-hexahydroinden-3a-yl]ethanone?
The IUPAC name of 1-[(3R,3aR,7aS)-2-[tert-butyl(dimethyl)silyl]-3-methyl-3,4,5,6,7,7a-hexahydroinden-3a-yl]ethanone (CID 10017242) is 1-[(3R,3aR,7aS)-2-[tert-butyl(dimethyl)silyl]-3-methyl-3,4,5,6,7,7a-hexahydroinden-3a-yl]ethanone.
What is the SMILES notation for 1-[(3R,3aR,7aS)-2-[tert-butyl(dimethyl)silyl]-3-methyl-3,4,5,6,7,7a-hexahydroinden-3a-yl]ethanone?
The canonical SMILES for 1-[(3R,3aR,7aS)-2-[tert-butyl(dimethyl)silyl]-3-methyl-3,4,5,6,7,7a-hexahydroinden-3a-yl]ethanone is CC(=O)[C@]12CCCC[C@H]1C=C([Si](C)(C)C(C)(C)C)[C@@H]2C.
What is the InChIKey of 1-[(3R,3aR,7aS)-2-[tert-butyl(dimethyl)silyl]-3-methyl-3,4,5,6,7,7a-hexahydroinden-3a-yl]ethanone?
The InChIKey is RUSFXOXZBSYNSA-DHSIGJKJSA-N. The full InChI is InChI=1S/C18H32OSi/c1-13-16(20(6,7)17(3,4)5)12-15-10-8-9-11-18(13,15)14(2)19/h12-13,15H,8-11H2,1-7H3/t13-,15-,18+/m0/s1.
What are the key properties of 1-[(3R,3aR,7aS)-2-[tert-butyl(dimethyl)silyl]-3-methyl-3,4,5,6,7,7a-hexahydroinden-3a-yl]ethanone?
1-[(3R,3aR,7aS)-2-[tert-butyl(dimethyl)silyl]-3-methyl-3,4,5,6,7,7a-hexahydroinden-3a-yl]ethanone has a molecular weight of 292.54 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aR,7aS)-2-[tert-butyl(dimethyl)silyl]-3-methyl-3,4,5,6,7,7a-hexahydroinden-3a-yl]ethanone is sourced from PubChem (CID 10017242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).