[(2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-yl]oxy-(bromomethyl)-dimethylsilane

C23H35BrO2Si — CID 10928486

IUPAC[(2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-yl]oxy-(bromomethyl)-dimethylsilane
SMILESCOc1c(C(C)C)ccc2c1CCC1=C(C)[C@@H](O[Si](C)(C)CBr)CC[C@@]12C
InChIInChI=1S/C23H35BrO2Si/c1-15(2)17-8-11-20-18(22(17)25-5)9-10-19-16(3)21(12-13-23(19,20)4)26-27(6,7)14-24/h8,11,15,21H,9-10,12-14H2,1-7H3/t21-,23-/m0/s1
InChIKeyPJXKNTZHOKWGIV-GMAHTHKFSA-N
MW451.52 g/mol
LogP6.66
Rot. Bonds5

About [(2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-yl]oxy-(bromomethyl)-dimethylsilane

[(2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-yl]oxy-(bromomethyl)-dimethylsilane (PubChem CID 10928486) has the molecular formula C23H35BrO2Si and a molecular weight of 451.52 g/mol. Its IUPAC name is [(2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-yl]oxy-(bromomethyl)-dimethylsilane.

Molecular Properties

Compound Name[(2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-yl]oxy-(bromomethyl)-dimethylsilane
PubChem CID10928486
Molecular FormulaC23H35BrO2Si
Molecular Weight451.52 g/mol
Exact Mass450.16
IUPAC Name[(2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-yl]oxy-(bromomethyl)-dimethylsilane
SMILESCOc1c(C(C)C)ccc2c1CCC1=C(C)[C@@H](O[Si](C)(C)CBr)CC[C@@]12C
InChIInChI=1S/C23H35BrO2Si/c1-15(2)17-8-11-20-18(22(17)25-5)9-10-19-16(3)21(12-13-23(19,20)4)26-27(6,7)14-24/h8,11,15,21H,9-10,12-14H2,1-7H3/t21-,23-/m0/s1
InChIKeyPJXKNTZHOKWGIV-GMAHTHKFSA-N
XLogP6.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 [(2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-yl]oxy-(bromomethyl)-dimethylsilane?
The IUPAC name of [(2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-yl]oxy-(bromomethyl)-dimethylsilane (CID 10928486) is [(2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-yl]oxy-(bromomethyl)-dimethylsilane.
What is the SMILES notation for [(2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-yl]oxy-(bromomethyl)-dimethylsilane?
The canonical SMILES for [(2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-yl]oxy-(bromomethyl)-dimethylsilane is COc1c(C(C)C)ccc2c1CCC1=C(C)[C@@H](O[Si](C)(C)CBr)CC[C@@]12C.
What is the InChIKey of [(2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-yl]oxy-(bromomethyl)-dimethylsilane?
The InChIKey is PJXKNTZHOKWGIV-GMAHTHKFSA-N. The full InChI is InChI=1S/C23H35BrO2Si/c1-15(2)17-8-11-20-18(22(17)25-5)9-10-19-16(3)21(12-13-23(19,20)4)26-27(6,7)14-24/h8,11,15,21H,9-10,12-14H2,1-7H3/t21-,23-/m0/s1.
What are the key properties of [(2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-yl]oxy-(bromomethyl)-dimethylsilane?
[(2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-yl]oxy-(bromomethyl)-dimethylsilane has a molecular weight of 451.52 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-yl]oxy-(bromomethyl)-dimethylsilane is sourced from PubChem (CID 10928486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).