4,8-ditert-butyl-6-(2-tert-butyl-4-methoxyphenoxy)benzo[d][1,3,2]benzodioxaphosphepine-2,10-diol

C31H39O6P — CID 22973484

IUPAC4,8-ditert-butyl-6-(2-tert-butyl-4-methoxyphenoxy)benzo[d][1,3,2]benzodioxaphosphepine-2,10-diol
SMILESCOc1ccc(Op2oc3c(C(C)(C)C)cc(O)cc3c3cc(O)cc(C(C)(C)C)c3o2)c(C(C)(C)C)c1
InChIInChI=1S/C31H39O6P/c1-29(2,3)23-17-20(34-10)11-12-26(23)35-38-36-27-21(13-18(32)15-24(27)30(4,5)6)22-14-19(33)16-25(28(22)37-38)31(7,8)9/h11-17,32-33H,1-10H3
InChIKeyVUCFURJZUJBUBJ-UHFFFAOYSA-N
MW538.62 g/mol
LogP9.44
Rot. Bonds3

About 4,8-ditert-butyl-6-(2-tert-butyl-4-methoxyphenoxy)benzo[d][1,3,2]benzodioxaphosphepine-2,10-diol

4,8-ditert-butyl-6-(2-tert-butyl-4-methoxyphenoxy)benzo[d][1,3,2]benzodioxaphosphepine-2,10-diol (PubChem CID 22973484) has the molecular formula C31H39O6P and a molecular weight of 538.62 g/mol. Its IUPAC name is 4,8-ditert-butyl-6-(2-tert-butyl-4-methoxyphenoxy)benzo[d][1,3,2]benzodioxaphosphepine-2,10-diol.

Molecular Properties

Compound Name4,8-ditert-butyl-6-(2-tert-butyl-4-methoxyphenoxy)benzo[d][1,3,2]benzodioxaphosphepine-2,10-diol
PubChem CID22973484
Molecular FormulaC31H39O6P
Molecular Weight538.62 g/mol
Exact Mass538.25
IUPAC Name4,8-ditert-butyl-6-(2-tert-butyl-4-methoxyphenoxy)benzo[d][1,3,2]benzodioxaphosphepine-2,10-diol
SMILESCOc1ccc(Op2oc3c(C(C)(C)C)cc(O)cc3c3cc(O)cc(C(C)(C)C)c3o2)c(C(C)(C)C)c1
InChIInChI=1S/C31H39O6P/c1-29(2,3)23-17-20(34-10)11-12-26(23)35-38-36-27-21(13-18(32)15-24(27)30(4,5)6)22-14-19(33)16-25(28(22)37-38)31(7,8)9/h11-17,32-33H,1-10H3
InChIKeyVUCFURJZUJBUBJ-UHFFFAOYSA-N
XLogP9.44
TPSA85.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.62
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4,8-ditert-butyl-6-(2-tert-butyl-4-methoxyphenoxy)benzo[d][1,3,2]benzodioxaphosphepine-2,10-diol with MolForge

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Related Compounds

6-(2-tert-butyl-4-methoxyphenoxy)benzo[d][1,3,2]benzodioxaphosphepine
CID 11069264
4,8-ditert-butyl-6-(2-ethoxyphenoxy)-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine
CID 67613320
4,8-ditert-butyl-6-[4-(4,8-ditert-butyl-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenoxy]-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine
CID 21130889
[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] dimethyl phosphite
CID 15123647
bis(2-tert-butyl-4-methoxyphenyl) carbonate
CID 168985154
(2-tert-butyl-4-methoxyphenoxy)-dichlorophosphane
CID 15051117
[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-methoxyphenoxy]-[2-(2-methylphenoxy)propan-2-yl]phosphane
CID 89382870
2-tert-butyl-4-methoxyphenol;ethane
CID 91123159
[2-tert-butyl-6-[[3-tert-butyl-2-[4,8-ditert-butyl-2,10-bis(hydroxymethyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-methoxyphenyl]methyl]-4-methoxyphenyl] diphenyl phosphite
CID 89365092
6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-methoxy-3-prop-1-en-2-ylphenyl)-6-tert-butyl-4-methoxyphenoxy]-4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine
CID 89135130
4,8-ditert-butyl-6-[2-tert-butyl-6-[3-tert-butyl-2-[(4,6-ditert-butyl-1,3-benzodioxol-2-yl)oxy]-5-methoxyphenyl]-4-methoxyphenoxy]-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine
CID 59889718
6-(2-tert-butyl-4-methylphenoxy)benzo[d][1,3,2]benzodioxaphosphepine
CID 14637270

Frequently Asked Questions

What is the IUPAC name of 4,8-ditert-butyl-6-(2-tert-butyl-4-methoxyphenoxy)benzo[d][1,3,2]benzodioxaphosphepine-2,10-diol?
The IUPAC name of 4,8-ditert-butyl-6-(2-tert-butyl-4-methoxyphenoxy)benzo[d][1,3,2]benzodioxaphosphepine-2,10-diol (CID 22973484) is 4,8-ditert-butyl-6-(2-tert-butyl-4-methoxyphenoxy)benzo[d][1,3,2]benzodioxaphosphepine-2,10-diol.
What is the SMILES notation for 4,8-ditert-butyl-6-(2-tert-butyl-4-methoxyphenoxy)benzo[d][1,3,2]benzodioxaphosphepine-2,10-diol?
The canonical SMILES for 4,8-ditert-butyl-6-(2-tert-butyl-4-methoxyphenoxy)benzo[d][1,3,2]benzodioxaphosphepine-2,10-diol is COc1ccc(Op2oc3c(C(C)(C)C)cc(O)cc3c3cc(O)cc(C(C)(C)C)c3o2)c(C(C)(C)C)c1.
What is the InChIKey of 4,8-ditert-butyl-6-(2-tert-butyl-4-methoxyphenoxy)benzo[d][1,3,2]benzodioxaphosphepine-2,10-diol?
The InChIKey is VUCFURJZUJBUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39O6P/c1-29(2,3)23-17-20(34-10)11-12-26(23)35-38-36-27-21(13-18(32)15-24(27)30(4,5)6)22-14-19(33)16-25(28(22)37-38)31(7,8)9/h11-17,32-33H,1-10H3.
What are the key properties of 4,8-ditert-butyl-6-(2-tert-butyl-4-methoxyphenoxy)benzo[d][1,3,2]benzodioxaphosphepine-2,10-diol?
4,8-ditert-butyl-6-(2-tert-butyl-4-methoxyphenoxy)benzo[d][1,3,2]benzodioxaphosphepine-2,10-diol has a molecular weight of 538.62 g/mol, XLogP of 9.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-ditert-butyl-6-(2-tert-butyl-4-methoxyphenoxy)benzo[d][1,3,2]benzodioxaphosphepine-2,10-diol is sourced from PubChem (CID 22973484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).