[(1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol

C21H40O2Si — CID 10338119

IUPAC[(1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol
SMILESCC(C)[C@H]1C=CC2C[C@H](C)CC(O[Si](C)(C)C(C)(C)C)C2[C@H]1CO
InChIInChI=1S/C21H40O2Si/c1-14(2)17-10-9-16-11-15(3)12-19(20(16)18(17)13-22)23-24(7,8)21(4,5)6/h9-10,14-20,22H,11-13H2,1-8H3/t15-,16?,17+,18-,19?,20?/m0/s1
InChIKeyOUKBOWQBUBKPCC-JOQTYMQBSA-N
MW352.64 g/mol
LogP5.49
Rot. Bonds4

About [(1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol

[(1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol (PubChem CID 10338119) has the molecular formula C21H40O2Si and a molecular weight of 352.64 g/mol. Its IUPAC name is [(1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol.

Molecular Properties

Compound Name[(1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol
PubChem CID10338119
Molecular FormulaC21H40O2Si
Molecular Weight352.64 g/mol
Exact Mass352.28
IUPAC Name[(1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol
SMILESCC(C)[C@H]1C=CC2C[C@H](C)CC(O[Si](C)(C)C(C)(C)C)C2[C@H]1CO
InChIInChI=1S/C21H40O2Si/c1-14(2)17-10-9-16-11-15(3)12-19(20(16)18(17)13-22)23-24(7,8)21(4,5)6/h9-10,14-20,22H,11-13H2,1-8H3/t15-,16?,17+,18-,19?,20?/m0/s1
InChIKeyOUKBOWQBUBKPCC-JOQTYMQBSA-N
XLogP5.49
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.64
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol?
The IUPAC name of [(1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol (CID 10338119) is [(1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol.
What is the SMILES notation for [(1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol?
The canonical SMILES for [(1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol is CC(C)[C@H]1C=CC2C[C@H](C)CC(O[Si](C)(C)C(C)(C)C)C2[C@H]1CO.
What is the InChIKey of [(1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol?
The InChIKey is OUKBOWQBUBKPCC-JOQTYMQBSA-N. The full InChI is InChI=1S/C21H40O2Si/c1-14(2)17-10-9-16-11-15(3)12-19(20(16)18(17)13-22)23-24(7,8)21(4,5)6/h9-10,14-20,22H,11-13H2,1-8H3/t15-,16?,17+,18-,19?,20?/m0/s1.
What are the key properties of [(1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol?
[(1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol has a molecular weight of 352.64 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-propan-2-yl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol is sourced from PubChem (CID 10338119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).