[2-[2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethyl]phenyl]-oxo-phenylphosphanium

C27H36O2PSi+ — CID 54070161

IUPAC[2-[2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethyl]phenyl]-oxo-phenylphosphanium
SMILESC=C1CC[C@H](O[Si](C)(C)C(C)(C)C)CC1=CCc1ccccc1[P+](=O)c1ccccc1
InChIInChI=1S/C27H36O2PSi/c1-21-16-19-24(29-31(5,6)27(2,3)4)20-23(21)18-17-22-12-10-11-15-26(22)30(28)25-13-8-7-9-14-25/h7-15,18,24H,1,16-17,19-20H2,2-6H3/q+1/t24-/m0/s1
InChIKeyAICFNOYBSCNPSD-DEOSSOPVSA-N
MW451.64 g/mol
LogP7.06
Rot. Bonds6

About [2-[2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethyl]phenyl]-oxo-phenylphosphanium

[2-[2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethyl]phenyl]-oxo-phenylphosphanium (PubChem CID 54070161) has the molecular formula C27H36O2PSi+ and a molecular weight of 451.64 g/mol. Its IUPAC name is [2-[2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethyl]phenyl]-oxo-phenylphosphanium.

Molecular Properties

Compound Name[2-[2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethyl]phenyl]-oxo-phenylphosphanium
PubChem CID54070161
Molecular FormulaC27H36O2PSi+
Molecular Weight451.64 g/mol
Exact Mass451.22
IUPAC Name[2-[2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethyl]phenyl]-oxo-phenylphosphanium
SMILESC=C1CC[C@H](O[Si](C)(C)C(C)(C)C)CC1=CCc1ccccc1[P+](=O)c1ccccc1
InChIInChI=1S/C27H36O2PSi/c1-21-16-19-24(29-31(5,6)27(2,3)4)20-23(21)18-17-22-12-10-11-15-26(22)30(28)25-13-8-7-9-14-25/h7-15,18,24H,1,16-17,19-20H2,2-6H3/q+1/t24-/m0/s1
InChIKeyAICFNOYBSCNPSD-DEOSSOPVSA-N
XLogP7.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.64
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethyl]phenyl]-oxo-phenylphosphanium?
The IUPAC name of [2-[2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethyl]phenyl]-oxo-phenylphosphanium (CID 54070161) is [2-[2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethyl]phenyl]-oxo-phenylphosphanium.
What is the SMILES notation for [2-[2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethyl]phenyl]-oxo-phenylphosphanium?
The canonical SMILES for [2-[2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethyl]phenyl]-oxo-phenylphosphanium is C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)CC1=CCc1ccccc1[P+](=O)c1ccccc1.
What is the InChIKey of [2-[2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethyl]phenyl]-oxo-phenylphosphanium?
The InChIKey is AICFNOYBSCNPSD-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H36O2PSi/c1-21-16-19-24(29-31(5,6)27(2,3)4)20-23(21)18-17-22-12-10-11-15-26(22)30(28)25-13-8-7-9-14-25/h7-15,18,24H,1,16-17,19-20H2,2-6H3/q+1/t24-/m0/s1.
What are the key properties of [2-[2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethyl]phenyl]-oxo-phenylphosphanium?
[2-[2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethyl]phenyl]-oxo-phenylphosphanium has a molecular weight of 451.64 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethyl]phenyl]-oxo-phenylphosphanium is sourced from PubChem (CID 54070161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).