tert-butyl-[2-tert-butyl-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynaphthalen-1-yl]oxy-dimethylsilane

C31H50O3Si — CID 101240817

IUPACtert-butyl-[2-tert-butyl-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynaphthalen-1-yl]oxy-dimethylsilane
SMILESCOc1cccc2c(O[Si](C)(C)C(C)(C)C)c(C(C)(C)C)cc(O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)c12
InChIInChI=1S/C31H50O3Si/c1-20(2)22-17-16-21(3)18-26(22)33-27-19-24(30(4,5)6)29(34-35(11,12)31(7,8)9)23-14-13-15-25(32-10)28(23)27/h13-15,19-22,26H,16-18H2,1-12H3/t21-,22+,26-/m1/s1
InChIKeyLMNDIURLWUGXKX-TVZXLZGTSA-N
MW498.82 g/mol
LogP9.37
Rot. Bonds6

About tert-butyl-[2-tert-butyl-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynaphthalen-1-yl]oxy-dimethylsilane

tert-butyl-[2-tert-butyl-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynaphthalen-1-yl]oxy-dimethylsilane (PubChem CID 101240817) has the molecular formula C31H50O3Si and a molecular weight of 498.82 g/mol. Its IUPAC name is tert-butyl-[2-tert-butyl-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynaphthalen-1-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[2-tert-butyl-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynaphthalen-1-yl]oxy-dimethylsilane
PubChem CID101240817
Molecular FormulaC31H50O3Si
Molecular Weight498.82 g/mol
Exact Mass498.35
IUPAC Nametert-butyl-[2-tert-butyl-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynaphthalen-1-yl]oxy-dimethylsilane
SMILESCOc1cccc2c(O[Si](C)(C)C(C)(C)C)c(C(C)(C)C)cc(O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)c12
InChIInChI=1S/C31H50O3Si/c1-20(2)22-17-16-21(3)18-26(22)33-27-19-24(30(4,5)6)29(34-35(11,12)31(7,8)9)23-14-13-15-25(32-10)28(23)27/h13-15,19-22,26H,16-18H2,1-12H3/t21-,22+,26-/m1/s1
InChIKeyLMNDIURLWUGXKX-TVZXLZGTSA-N
XLogP9.37
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.82
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-tert-butyl-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynaphthalen-1-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[2-tert-butyl-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynaphthalen-1-yl]oxy-dimethylsilane (CID 101240817) is tert-butyl-[2-tert-butyl-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynaphthalen-1-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[2-tert-butyl-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynaphthalen-1-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[2-tert-butyl-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynaphthalen-1-yl]oxy-dimethylsilane is COc1cccc2c(O[Si](C)(C)C(C)(C)C)c(C(C)(C)C)cc(O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)c12.
What is the InChIKey of tert-butyl-[2-tert-butyl-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynaphthalen-1-yl]oxy-dimethylsilane?
The InChIKey is LMNDIURLWUGXKX-TVZXLZGTSA-N. The full InChI is InChI=1S/C31H50O3Si/c1-20(2)22-17-16-21(3)18-26(22)33-27-19-24(30(4,5)6)29(34-35(11,12)31(7,8)9)23-14-13-15-25(32-10)28(23)27/h13-15,19-22,26H,16-18H2,1-12H3/t21-,22+,26-/m1/s1.
What are the key properties of tert-butyl-[2-tert-butyl-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynaphthalen-1-yl]oxy-dimethylsilane?
tert-butyl-[2-tert-butyl-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynaphthalen-1-yl]oxy-dimethylsilane has a molecular weight of 498.82 g/mol, XLogP of 9.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-tert-butyl-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynaphthalen-1-yl]oxy-dimethylsilane is sourced from PubChem (CID 101240817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).