4,8-ditert-butyl-6-(2-ethoxyphenoxy)-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine

C30H37O6P — CID 67613320

IUPAC4,8-ditert-butyl-6-(2-ethoxyphenoxy)-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine
SMILESCCOc1ccccc1Op1oc2c(C(C)(C)C)cc(OC)cc2c2cc(OC)cc(C(C)(C)C)c2o1
InChIInChI=1S/C30H37O6P/c1-10-33-25-13-11-12-14-26(25)34-37-35-27-21(15-19(31-8)17-23(27)29(2,3)4)22-16-20(32-9)18-24(28(22)36-37)30(5,6)7/h11-18H,10H2,1-9H3
InChIKeyZHZIIJIAQCMIOW-UHFFFAOYSA-N
MW524.59 g/mol
LogP9.14
Rot. Bonds6

About 4,8-ditert-butyl-6-(2-ethoxyphenoxy)-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine

4,8-ditert-butyl-6-(2-ethoxyphenoxy)-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 67613320) has the molecular formula C30H37O6P and a molecular weight of 524.59 g/mol. Its IUPAC name is 4,8-ditert-butyl-6-(2-ethoxyphenoxy)-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

Compound Name4,8-ditert-butyl-6-(2-ethoxyphenoxy)-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine
PubChem CID67613320
Molecular FormulaC30H37O6P
Molecular Weight524.59 g/mol
Exact Mass524.23
IUPAC Name4,8-ditert-butyl-6-(2-ethoxyphenoxy)-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine
SMILESCCOc1ccccc1Op1oc2c(C(C)(C)C)cc(OC)cc2c2cc(OC)cc(C(C)(C)C)c2o1
InChIInChI=1S/C30H37O6P/c1-10-33-25-13-11-12-14-26(25)34-37-35-27-21(15-19(31-8)17-23(27)29(2,3)4)22-16-20(32-9)18-24(28(22)36-37)30(5,6)7/h11-18H,10H2,1-9H3
InChIKeyZHZIIJIAQCMIOW-UHFFFAOYSA-N
XLogP9.14
TPSA63.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,8-ditert-butyl-6-(2-ethoxyphenoxy)-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine?
The IUPAC name of 4,8-ditert-butyl-6-(2-ethoxyphenoxy)-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine (CID 67613320) is 4,8-ditert-butyl-6-(2-ethoxyphenoxy)-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine.
What is the SMILES notation for 4,8-ditert-butyl-6-(2-ethoxyphenoxy)-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine?
The canonical SMILES for 4,8-ditert-butyl-6-(2-ethoxyphenoxy)-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine is CCOc1ccccc1Op1oc2c(C(C)(C)C)cc(OC)cc2c2cc(OC)cc(C(C)(C)C)c2o1.
What is the InChIKey of 4,8-ditert-butyl-6-(2-ethoxyphenoxy)-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine?
The InChIKey is ZHZIIJIAQCMIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37O6P/c1-10-33-25-13-11-12-14-26(25)34-37-35-27-21(15-19(31-8)17-23(27)29(2,3)4)22-16-20(32-9)18-24(28(22)36-37)30(5,6)7/h11-18H,10H2,1-9H3.
What are the key properties of 4,8-ditert-butyl-6-(2-ethoxyphenoxy)-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine?
4,8-ditert-butyl-6-(2-ethoxyphenoxy)-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 524.59 g/mol, XLogP of 9.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-ditert-butyl-6-(2-ethoxyphenoxy)-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 67613320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).