2-[[2-[2-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]ethynyl]imidazol-1-yl]methoxy]ethyl-trimethylsilane

C30H46N2O3Si — CID 51356575

IUPAC2-[[2-[2-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]ethynyl]imidazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCC1(C)[C@@H]2CC[C@@]3(C#Cc4nccn4COCC[Si](C)(C)C)CCCC=C3[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C30H46N2O3Si/c1-27(2)24-10-13-29(14-11-26-31-17-18-32(26)23-33-21-22-36(4,5)6)12-8-7-9-25(29)28(24,3)15-16-30(27)34-19-20-35-30/h9,17-18,24H,7-8,10,12-13,15-16,19-23H2,1-6H3/t24-,28-,29+/m0/s1
InChIKeyLJZHGLZEJMUCLY-RVVSJWLRSA-N
MW510.80 g/mol
LogP6.62
Rot. Bonds5

About 2-[[2-[2-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]ethynyl]imidazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[2-[2-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]ethynyl]imidazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 51356575) has the molecular formula C30H46N2O3Si and a molecular weight of 510.80 g/mol. Its IUPAC name is 2-[[2-[2-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]ethynyl]imidazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[2-[2-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]ethynyl]imidazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID51356575
Molecular FormulaC30H46N2O3Si
Molecular Weight510.80 g/mol
Exact Mass510.33
IUPAC Name2-[[2-[2-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]ethynyl]imidazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCC1(C)[C@@H]2CC[C@@]3(C#Cc4nccn4COCC[Si](C)(C)C)CCCC=C3[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C30H46N2O3Si/c1-27(2)24-10-13-29(14-11-26-31-17-18-32(26)23-33-21-22-36(4,5)6)12-8-7-9-25(29)28(24,3)15-16-30(27)34-19-20-35-30/h9,17-18,24H,7-8,10,12-13,15-16,19-23H2,1-6H3/t24-,28-,29+/m0/s1
InChIKeyLJZHGLZEJMUCLY-RVVSJWLRSA-N
XLogP6.62
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.80
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-[2-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]ethynyl]imidazol-1-yl]methoxy]ethyl-trimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]ethynyl]imidazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[2-[2-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]ethynyl]imidazol-1-yl]methoxy]ethyl-trimethylsilane (CID 51356575) is 2-[[2-[2-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]ethynyl]imidazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[2-[2-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]ethynyl]imidazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[2-[2-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]ethynyl]imidazol-1-yl]methoxy]ethyl-trimethylsilane is CC1(C)[C@@H]2CC[C@@]3(C#Cc4nccn4COCC[Si](C)(C)C)CCCC=C3[C@@]2(C)CCC12OCCO2.
What is the InChIKey of 2-[[2-[2-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]ethynyl]imidazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is LJZHGLZEJMUCLY-RVVSJWLRSA-N. The full InChI is InChI=1S/C30H46N2O3Si/c1-27(2)24-10-13-29(14-11-26-31-17-18-32(26)23-33-21-22-36(4,5)6)12-8-7-9-25(29)28(24,3)15-16-30(27)34-19-20-35-30/h9,17-18,24H,7-8,10,12-13,15-16,19-23H2,1-6H3/t24-,28-,29+/m0/s1.
What are the key properties of 2-[[2-[2-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]ethynyl]imidazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[2-[2-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]ethynyl]imidazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 510.80 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]ethynyl]imidazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 51356575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).