phenyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,2-diphenyl-6-phosphanylidenehexanoate

C30H35O4PSi — CID 174731090

IUPACphenyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,2-diphenyl-6-phosphanylidenehexanoate
SMILES[H]/P=C/C(=O)CC(O[Si](C)(C)C(C)(C)C)C(C(=O)Oc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H35O4PSi/c1-29(2,3)36(4,5)34-27(21-25(31)22-35)30(23-15-9-6-10-16-23,24-17-11-7-12-18-24)28(32)33-26-19-13-8-14-20-26/h6-20,22,27,35H,21H2,1-5H3
InChIKeyNCCZTDGZMSDOSG-UHFFFAOYSA-N
MW518.67 g/mol
LogP6.87
Rot. Bonds10

About phenyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,2-diphenyl-6-phosphanylidenehexanoate

phenyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,2-diphenyl-6-phosphanylidenehexanoate (PubChem CID 174731090) has the molecular formula C30H35O4PSi and a molecular weight of 518.67 g/mol. Its IUPAC name is phenyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,2-diphenyl-6-phosphanylidenehexanoate.

Molecular Properties

Compound Namephenyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,2-diphenyl-6-phosphanylidenehexanoate
PubChem CID174731090
Molecular FormulaC30H35O4PSi
Molecular Weight518.67 g/mol
Exact Mass518.20
IUPAC Namephenyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,2-diphenyl-6-phosphanylidenehexanoate
SMILES[H]/P=C/C(=O)CC(O[Si](C)(C)C(C)(C)C)C(C(=O)Oc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H35O4PSi/c1-29(2,3)36(4,5)34-27(21-25(31)22-35)30(23-15-9-6-10-16-23,24-17-11-7-12-18-24)28(32)33-26-19-13-8-14-20-26/h6-20,22,27,35H,21H2,1-5H3
InChIKeyNCCZTDGZMSDOSG-UHFFFAOYSA-N
XLogP6.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.67
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3,4-difluoro-2,2-diphenyl-5-phosphanylpentanoate;hydrochloride
CID 70547127
(3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8,8-triphenyloctane-3,5-diol
CID 57337365
phenyl (2R)-2-amino-2-phenylpropanoate
CID 142678159
(3,5-ditert-butylphenyl)methyl phenyl carbonate
CID 13267560
benzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 141383140
phenyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-methylpent-4-enoate
CID 24755019
phenyl 3-hydroxy-2-(hydroxymethyl)-2-methylbutanoate
CID 174943940
phenyl (3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxyoct-7-enoate
CID 24997824
phenyl 3,3-dimethyl-4-oxobutanoate
CID 162705347
phenyl 2-amino-2-methylpropanoate
CID 22002021
phenyl 2-chloro-3-hydroxy-2-methyl-3-phenylbutanoate
CID 10638257
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylbutan-2-one
CID 101209372

Frequently Asked Questions

What is the IUPAC name of phenyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,2-diphenyl-6-phosphanylidenehexanoate?
The IUPAC name of phenyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,2-diphenyl-6-phosphanylidenehexanoate (CID 174731090) is phenyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,2-diphenyl-6-phosphanylidenehexanoate.
What is the SMILES notation for phenyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,2-diphenyl-6-phosphanylidenehexanoate?
The canonical SMILES for phenyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,2-diphenyl-6-phosphanylidenehexanoate is [H]/P=C/C(=O)CC(O[Si](C)(C)C(C)(C)C)C(C(=O)Oc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of phenyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,2-diphenyl-6-phosphanylidenehexanoate?
The InChIKey is NCCZTDGZMSDOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35O4PSi/c1-29(2,3)36(4,5)34-27(21-25(31)22-35)30(23-15-9-6-10-16-23,24-17-11-7-12-18-24)28(32)33-26-19-13-8-14-20-26/h6-20,22,27,35H,21H2,1-5H3.
What are the key properties of phenyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,2-diphenyl-6-phosphanylidenehexanoate?
phenyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,2-diphenyl-6-phosphanylidenehexanoate has a molecular weight of 518.67 g/mol, XLogP of 6.87, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,2-diphenyl-6-phosphanylidenehexanoate is sourced from PubChem (CID 174731090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).