4,8-ditert-butyl-6-[(2R)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine

C41H47F3O5P2 — CID 162740209

IUPAC4,8-ditert-butyl-6-[(2R)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine
SMILESCOc1cc(C(C)(C)C)c2op(O[C@@H](CP3[C@@H](c4ccccc4)CC[C@@H]3c3ccccc3)C(F)(F)F)oc3c(C(C)(C)C)cc(OC)cc3c2c1
InChIInChI=1S/C41H47F3O5P2/c1-39(2,3)32-23-28(45-7)21-30-31-22-29(46-8)24-33(40(4,5)6)38(31)49-51(48-37(30)32)47-36(41(42,43)44)25-50-34(26-15-11-9-12-16-26)19-20-35(50)27-17-13-10-14-18-27/h9-18,21-24,34-36H,19-20,25H2,1-8H3/t34-,35-,36+/m1/s1
InChIKeyRULHWLQTEXHKQQ-LBYVEUBFSA-N
MW738.76 g/mol
LogP13.02
Rot. Bonds8

About 4,8-ditert-butyl-6-[(2R)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine

4,8-ditert-butyl-6-[(2R)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 162740209) has the molecular formula C41H47F3O5P2 and a molecular weight of 738.76 g/mol. Its IUPAC name is 4,8-ditert-butyl-6-[(2R)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

Compound Name4,8-ditert-butyl-6-[(2R)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine
PubChem CID162740209
Molecular FormulaC41H47F3O5P2
Molecular Weight738.76 g/mol
Exact Mass738.29
IUPAC Name4,8-ditert-butyl-6-[(2R)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine
SMILESCOc1cc(C(C)(C)C)c2op(O[C@@H](CP3[C@@H](c4ccccc4)CC[C@@H]3c3ccccc3)C(F)(F)F)oc3c(C(C)(C)C)cc(OC)cc3c2c1
InChIInChI=1S/C41H47F3O5P2/c1-39(2,3)32-23-28(45-7)21-30-31-22-29(46-8)24-33(40(4,5)6)38(31)49-51(48-37(30)32)47-36(41(42,43)44)25-50-34(26-15-11-9-12-16-26)19-20-35(50)27-17-13-10-14-18-27/h9-18,21-24,34-36H,19-20,25H2,1-8H3/t34-,35-,36+/m1/s1
InChIKeyRULHWLQTEXHKQQ-LBYVEUBFSA-N
XLogP13.02
TPSA53.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.76
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,8-ditert-butyl-6-[(2R)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine with MolForge

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Related Compounds

6,6'-[[3,3'-Bis(1,1-dimethylethyl)-5,5'-dimethoxy[1,1'-biphenyl]-2,2'-diyl]bis(oxy)]bis[dibenzo[d,f][1,3,2]dioxaphosphepin]
CID 10865829
6,6'-[(2R,4R)-2,4-Pentanediylbis(oxy)]bis[2,10-dimethoxy-4,8-bis(2-methyl-2-propanyl)dibenzo[d,f][1,3,2]dioxaphosphepine]
CID 11029302
[2-Tert-butyl-6-[3-tert-butyl-2-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenyl] diphenyl phosphite
CID 11062032
4,8-Di-tert-butyl-6-chloro-2,10-dimethoxydibenzo[d,f][1,3,2]dioxaphosphepine
CID 12983931
[2-Tert-butyl-6-[3-tert-butyl-2-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenyl] bis(4-nonylphenyl) phosphite
CID 22944100
4,8-Ditert-butyl-6-fluoro-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine
CID 20801969
(4-Fluorophenyl)-[2-[2-(1,2,4,8,10,11-hexamethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxy-3,6-dimethylphenyl]-4-methoxy-3,6-dimethylphenoxy]phosphane
CID 57937690
6-[2-[2-(2,10-Difluorobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxy-3,6-dimethylphenyl]-4-methoxy-3,6-dimethylphenoxy]-2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine
CID 59931134
6-[2-[2-(2,10-Difluorobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxy-3,6-dimethylphenyl]-4-methoxy-3,6-dimethylphenoxy]-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine
CID 59931141
4,8-Ditert-butyl-6-[2-[3,5-dimethyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4,6-dimethylphenoxy]-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine
CID 117937200
6-[6-Tert-butyl-2-[3-tert-butyl-2-(2,10-difluorobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxy-6-methylphenyl]-4-methoxy-3-methylphenoxy]-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine
CID 140414085
2,4,8,10-Tetratert-butyl-6-[6-tert-butyl-2-[3-tert-butyl-2-(2,10-difluorobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxy-6-methylphenyl]-4-methoxy-3-methylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine
CID 140414111

Frequently Asked Questions

What is the IUPAC name of 4,8-ditert-butyl-6-[(2R)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine?
The IUPAC name of 4,8-ditert-butyl-6-[(2R)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine (CID 162740209) is 4,8-ditert-butyl-6-[(2R)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine.
What is the SMILES notation for 4,8-ditert-butyl-6-[(2R)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine?
The canonical SMILES for 4,8-ditert-butyl-6-[(2R)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine is COc1cc(C(C)(C)C)c2op(O[C@@H](CP3[C@@H](c4ccccc4)CC[C@@H]3c3ccccc3)C(F)(F)F)oc3c(C(C)(C)C)cc(OC)cc3c2c1.
What is the InChIKey of 4,8-ditert-butyl-6-[(2R)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine?
The InChIKey is RULHWLQTEXHKQQ-LBYVEUBFSA-N. The full InChI is InChI=1S/C41H47F3O5P2/c1-39(2,3)32-23-28(45-7)21-30-31-22-29(46-8)24-33(40(4,5)6)38(31)49-51(48-37(30)32)47-36(41(42,43)44)25-50-34(26-15-11-9-12-16-26)19-20-35(50)27-17-13-10-14-18-27/h9-18,21-24,34-36H,19-20,25H2,1-8H3/t34-,35-,36+/m1/s1.
What are the key properties of 4,8-ditert-butyl-6-[(2R)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine?
4,8-ditert-butyl-6-[(2R)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 738.76 g/mol, XLogP of 13.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-ditert-butyl-6-[(2R)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 162740209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).