[(1S,4aS,8aS)-8a-methyl-4a-prop-2-ynyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane

C20H34OSi — CID 102085280

IUPAC[(1S,4aS,8aS)-8a-methyl-4a-prop-2-ynyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane
SMILESC#CC[C@@]12C=CCC[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CCC2
InChIInChI=1S/C20H34OSi/c1-8-13-20-15-10-9-14-19(20,5)17(12-11-16-20)21-22(6,7)18(2,3)4/h1,10,15,17H,9,11-14,16H2,2-7H3/t17-,19+,20-/m0/s1
InChIKeyNVTSKKFTIGTHSN-SXLOBPIMSA-N
MW318.58 g/mol
LogP5.93
Rot. Bonds3

About [(1S,4aS,8aS)-8a-methyl-4a-prop-2-ynyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane

[(1S,4aS,8aS)-8a-methyl-4a-prop-2-ynyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 102085280) has the molecular formula C20H34OSi and a molecular weight of 318.58 g/mol. Its IUPAC name is [(1S,4aS,8aS)-8a-methyl-4a-prop-2-ynyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,4aS,8aS)-8a-methyl-4a-prop-2-ynyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane
PubChem CID102085280
Molecular FormulaC20H34OSi
Molecular Weight318.58 g/mol
Exact Mass318.24
IUPAC Name[(1S,4aS,8aS)-8a-methyl-4a-prop-2-ynyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane
SMILESC#CC[C@@]12C=CCC[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CCC2
InChIInChI=1S/C20H34OSi/c1-8-13-20-15-10-9-14-19(20,5)17(12-11-16-20)21-22(6,7)18(2,3)4/h1,10,15,17H,9,11-14,16H2,2-7H3/t17-,19+,20-/m0/s1
InChIKeyNVTSKKFTIGTHSN-SXLOBPIMSA-N
XLogP5.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.58
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3S,4R,4aR,5R,8aR)-3,4a,6-trimethyl-4-(3-methylbut-2-enyl)-5-prop-1-ynyl-7-trimethylsilyloxy-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane
CID 134944398
[(2S,4aR,8aR)-1,1,4a-trimethyl-6-(2-trimethylsilylethynyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy-tert-butyl-dimethylsilane
CID 155933466
[(1R,8aR)-3,3,8a-trimethyl-1,2,4,6,7,8-hexahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane
CID 11722835
[(3aR,4S,7aS)-7a-methyl-1-[(2R)-pent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane
CID 14801283
(7a-Methyl-1-pent-4-yn-2-yl-3,3a,4,5,6,7-hexahydroinden-4-yl)oxy-trimethylsilane
CID 14801284
CID 18709860
CID 18709860
(R)-6-[(4aR,5S,8aS)-5-(tert-butyl-dimethyl-silanyloxy)-8a-methyl-3,4,4a,5,6,7,8,8a-octahydro-naphthalen-1-yl]-2-methyl-hept-3-yn-2-ol
CID 57153816
Butyl-[(5-ethylidene-4a-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl)oxy]-dimethylsilane
CID 57165414
(1S,4aS,8aR)-tert-Butyl-(5-ethylidene-4a-methyl-decahydro-naphtalen-1-yloxy)-dimethyl-silane
CID 57178905
[(4S,7aS)-7a-methyl-1-(1-prop-2-ynylcyclopropyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
CID 58828473
[(3aR,4S,7aS)-7a-methyl-1-[(2S)-pent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane
CID 59910672
[(7aS)-7a-methyl-1-[(2S)-pent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane
CID 59976728

Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,8aS)-8a-methyl-4a-prop-2-ynyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,4aS,8aS)-8a-methyl-4a-prop-2-ynyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane (CID 102085280) is [(1S,4aS,8aS)-8a-methyl-4a-prop-2-ynyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,4aS,8aS)-8a-methyl-4a-prop-2-ynyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,4aS,8aS)-8a-methyl-4a-prop-2-ynyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane is C#CC[C@@]12C=CCC[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CCC2.
What is the InChIKey of [(1S,4aS,8aS)-8a-methyl-4a-prop-2-ynyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is NVTSKKFTIGTHSN-SXLOBPIMSA-N. The full InChI is InChI=1S/C20H34OSi/c1-8-13-20-15-10-9-14-19(20,5)17(12-11-16-20)21-22(6,7)18(2,3)4/h1,10,15,17H,9,11-14,16H2,2-7H3/t17-,19+,20-/m0/s1.
What are the key properties of [(1S,4aS,8aS)-8a-methyl-4a-prop-2-ynyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane?
[(1S,4aS,8aS)-8a-methyl-4a-prop-2-ynyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 318.58 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aS,8aS)-8a-methyl-4a-prop-2-ynyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 102085280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).