[2-[2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethyl]phenyl]-oxo-phenylphosphanium

C27H35FO2PSi+ — CID 54287292

IUPAC[2-[2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethyl]phenyl]-oxo-phenylphosphanium
SMILESC=C1C(=CCc2ccccc2[P+](=O)c2ccccc2)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1F
InChIInChI=1S/C27H35FO2PSi/c1-20-22(18-23(19-25(20)28)30-32(5,6)27(2,3)4)17-16-21-12-10-11-15-26(21)31(29)24-13-8-7-9-14-24/h7-15,17,23,25H,1,16,18-19H2,2-6H3/q+1/t23-,25+/m1/s1
InChIKeyMXMGEAVJXYRIRN-NOZRDPDXSA-N
MW469.63 g/mol
LogP7.01
Rot. Bonds6

About [2-[2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethyl]phenyl]-oxo-phenylphosphanium

[2-[2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethyl]phenyl]-oxo-phenylphosphanium (PubChem CID 54287292) has the molecular formula C27H35FO2PSi+ and a molecular weight of 469.63 g/mol. Its IUPAC name is [2-[2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethyl]phenyl]-oxo-phenylphosphanium.

Molecular Properties

Compound Name[2-[2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethyl]phenyl]-oxo-phenylphosphanium
PubChem CID54287292
Molecular FormulaC27H35FO2PSi+
Molecular Weight469.63 g/mol
Exact Mass469.21
IUPAC Name[2-[2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethyl]phenyl]-oxo-phenylphosphanium
SMILESC=C1C(=CCc2ccccc2[P+](=O)c2ccccc2)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1F
InChIInChI=1S/C27H35FO2PSi/c1-20-22(18-23(19-25(20)28)30-32(5,6)27(2,3)4)17-16-21-12-10-11-15-26(21)31(29)24-13-8-7-9-14-24/h7-15,17,23,25H,1,16,18-19H2,2-6H3/q+1/t23-,25+/m1/s1
InChIKeyMXMGEAVJXYRIRN-NOZRDPDXSA-N
XLogP7.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 57.01
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-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethyl]phenyl]-oxo-phenylphosphanium?
The IUPAC name of [2-[2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethyl]phenyl]-oxo-phenylphosphanium (CID 54287292) is [2-[2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethyl]phenyl]-oxo-phenylphosphanium.
What is the SMILES notation for [2-[2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethyl]phenyl]-oxo-phenylphosphanium?
The canonical SMILES for [2-[2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethyl]phenyl]-oxo-phenylphosphanium is C=C1C(=CCc2ccccc2[P+](=O)c2ccccc2)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1F.
What is the InChIKey of [2-[2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethyl]phenyl]-oxo-phenylphosphanium?
The InChIKey is MXMGEAVJXYRIRN-NOZRDPDXSA-N. The full InChI is InChI=1S/C27H35FO2PSi/c1-20-22(18-23(19-25(20)28)30-32(5,6)27(2,3)4)17-16-21-12-10-11-15-26(21)31(29)24-13-8-7-9-14-24/h7-15,17,23,25H,1,16,18-19H2,2-6H3/q+1/t23-,25+/m1/s1.
What are the key properties of [2-[2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethyl]phenyl]-oxo-phenylphosphanium?
[2-[2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethyl]phenyl]-oxo-phenylphosphanium has a molecular weight of 469.63 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethyl]phenyl]-oxo-phenylphosphanium is sourced from PubChem (CID 54287292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).