[(1S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-4,6,7,8-tetrahydronaphthalen-2-yl]methanol

C26H48O3Si2 — CID 135016487

IUPAC[(1S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-4,6,7,8-tetrahydronaphthalen-2-yl]methanol
SMILESC#C[C@@]1(C)C(CO)=CC[C@@]2(O[Si](C)(C)C)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]12C
InChIInChI=1S/C26H48O3Si2/c1-14-24(7)20(19-27)15-18-26(29-30(9,10)11)23(5,6)21(16-17-25(24,26)8)28-31(12,13)22(2,3)4/h1,15,21,27H,16-19H2,2-13H3/t21-,24-,25+,26+/m0/s1
InChIKeyHXBVBIZQCSVIDC-DTGGKOQTSA-N
MW464.84 g/mol
LogP6.76
Rot. Bonds5

About [(1S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-4,6,7,8-tetrahydronaphthalen-2-yl]methanol

[(1S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-4,6,7,8-tetrahydronaphthalen-2-yl]methanol (PubChem CID 135016487) has the molecular formula C26H48O3Si2 and a molecular weight of 464.84 g/mol. Its IUPAC name is [(1S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-4,6,7,8-tetrahydronaphthalen-2-yl]methanol.

Molecular Properties

Compound Name[(1S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-4,6,7,8-tetrahydronaphthalen-2-yl]methanol
PubChem CID135016487
Molecular FormulaC26H48O3Si2
Molecular Weight464.84 g/mol
Exact Mass464.31
IUPAC Name[(1S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-4,6,7,8-tetrahydronaphthalen-2-yl]methanol
SMILESC#C[C@@]1(C)C(CO)=CC[C@@]2(O[Si](C)(C)C)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]12C
InChIInChI=1S/C26H48O3Si2/c1-14-24(7)20(19-27)15-18-26(29-30(9,10)11)23(5,6)21(16-17-25(24,26)8)28-31(12,13)22(2,3)4/h1,15,21,27H,16-19H2,2-13H3/t21-,24-,25+,26+/m0/s1
InChIKeyHXBVBIZQCSVIDC-DTGGKOQTSA-N
XLogP6.76
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.84
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-4,6,7,8-tetrahydronaphthalen-2-yl]methanol?
The IUPAC name of [(1S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-4,6,7,8-tetrahydronaphthalen-2-yl]methanol (CID 135016487) is [(1S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-4,6,7,8-tetrahydronaphthalen-2-yl]methanol.
What is the SMILES notation for [(1S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-4,6,7,8-tetrahydronaphthalen-2-yl]methanol?
The canonical SMILES for [(1S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-4,6,7,8-tetrahydronaphthalen-2-yl]methanol is C#C[C@@]1(C)C(CO)=CC[C@@]2(O[Si](C)(C)C)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]12C.
What is the InChIKey of [(1S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-4,6,7,8-tetrahydronaphthalen-2-yl]methanol?
The InChIKey is HXBVBIZQCSVIDC-DTGGKOQTSA-N. The full InChI is InChI=1S/C26H48O3Si2/c1-14-24(7)20(19-27)15-18-26(29-30(9,10)11)23(5,6)21(16-17-25(24,26)8)28-31(12,13)22(2,3)4/h1,15,21,27H,16-19H2,2-13H3/t21-,24-,25+,26+/m0/s1.
What are the key properties of [(1S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-4,6,7,8-tetrahydronaphthalen-2-yl]methanol?
[(1S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-4,6,7,8-tetrahydronaphthalen-2-yl]methanol has a molecular weight of 464.84 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-1,5,5,8a-tetramethyl-4a-trimethylsilyloxy-4,6,7,8-tetrahydronaphthalen-2-yl]methanol is sourced from PubChem (CID 135016487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).