1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-phenyl-3,4-dihydro-2H-1-benzosiline

C25H34OSi — CID 135074903

IUPAC1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-phenyl-3,4-dihydro-2H-1-benzosiline
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[Si]1(c2ccccc2)CCCc2ccccc21
InChIInChI=1S/C25H34OSi/c1-19(2)23-16-15-20(3)18-24(23)26-27(22-12-5-4-6-13-22)17-9-11-21-10-7-8-14-25(21)27/h4-8,10,12-14,19-20,23-24H,9,11,15-18H2,1-3H3/t20-,23+,24-,27?/m1/s1
InChIKeyDSPKAYSOOHTGSS-ZPQCXQRGSA-N
MW378.63 g/mol
LogP5.17
Rot. Bonds4

About 1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-phenyl-3,4-dihydro-2H-1-benzosiline

1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-phenyl-3,4-dihydro-2H-1-benzosiline (PubChem CID 135074903) has the molecular formula C25H34OSi and a molecular weight of 378.63 g/mol. Its IUPAC name is 1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-phenyl-3,4-dihydro-2H-1-benzosiline.

Molecular Properties

Compound Name1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-phenyl-3,4-dihydro-2H-1-benzosiline
PubChem CID135074903
Molecular FormulaC25H34OSi
Molecular Weight378.63 g/mol
Exact Mass378.24
IUPAC Name1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-phenyl-3,4-dihydro-2H-1-benzosiline
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[Si]1(c2ccccc2)CCCc2ccccc21
InChIInChI=1S/C25H34OSi/c1-19(2)23-16-15-20(3)18-24(23)26-27(22-12-5-4-6-13-22)17-9-11-21-10-7-8-14-25(21)27/h4-8,10,12-14,19-20,23-24H,9,11,15-18H2,1-3H3/t20-,23+,24-,27?/m1/s1
InChIKeyDSPKAYSOOHTGSS-ZPQCXQRGSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.63
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-phenyl-3,4-dihydro-2H-1-benzosiline?
The IUPAC name of 1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-phenyl-3,4-dihydro-2H-1-benzosiline (CID 135074903) is 1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-phenyl-3,4-dihydro-2H-1-benzosiline.
What is the SMILES notation for 1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-phenyl-3,4-dihydro-2H-1-benzosiline?
The canonical SMILES for 1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-phenyl-3,4-dihydro-2H-1-benzosiline is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[Si]1(c2ccccc2)CCCc2ccccc21.
What is the InChIKey of 1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-phenyl-3,4-dihydro-2H-1-benzosiline?
The InChIKey is DSPKAYSOOHTGSS-ZPQCXQRGSA-N. The full InChI is InChI=1S/C25H34OSi/c1-19(2)23-16-15-20(3)18-24(23)26-27(22-12-5-4-6-13-22)17-9-11-21-10-7-8-14-25(21)27/h4-8,10,12-14,19-20,23-24H,9,11,15-18H2,1-3H3/t20-,23+,24-,27?/m1/s1.
What are the key properties of 1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-phenyl-3,4-dihydro-2H-1-benzosiline?
1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-phenyl-3,4-dihydro-2H-1-benzosiline has a molecular weight of 378.63 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-phenyl-3,4-dihydro-2H-1-benzosiline is sourced from PubChem (CID 135074903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).