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

C22H29O5P — CID 15106092

IUPAC4,8-ditert-butyl-6-hydroxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine
SMILESCOc1cc(C(C)(C)C)c2op(O)oc3c(C(C)(C)C)cc(OC)cc3c2c1
InChIInChI=1S/C22H29O5P/c1-21(2,3)17-11-13(24-7)9-15-16-10-14(25-8)12-18(22(4,5)6)20(16)27-28(23)26-19(15)17/h9-12,23H,1-8H3
InChIKeyCVFAERJQSFRKFL-UHFFFAOYSA-N
MW404.44 g/mol
LogP6.66
Rot. Bonds2

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

4,8-ditert-butyl-6-hydroxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 15106092) has the molecular formula C22H29O5P and a molecular weight of 404.44 g/mol. Its IUPAC name is 4,8-ditert-butyl-6-hydroxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

Compound Name4,8-ditert-butyl-6-hydroxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine
PubChem CID15106092
Molecular FormulaC22H29O5P
Molecular Weight404.44 g/mol
Exact Mass404.18
IUPAC Name4,8-ditert-butyl-6-hydroxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine
SMILESCOc1cc(C(C)(C)C)c2op(O)oc3c(C(C)(C)C)cc(OC)cc3c2c1
InChIInChI=1S/C22H29O5P/c1-21(2,3)17-11-13(24-7)9-15-16-10-14(25-8)12-18(22(4,5)6)20(16)27-28(23)26-19(15)17/h9-12,23H,1-8H3
InChIKeyCVFAERJQSFRKFL-UHFFFAOYSA-N
XLogP6.66
TPSA64.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.44
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,8-ditert-butyl-6-hydroxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine?
The IUPAC name of 4,8-ditert-butyl-6-hydroxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine (CID 15106092) is 4,8-ditert-butyl-6-hydroxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine.
What is the SMILES notation for 4,8-ditert-butyl-6-hydroxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine?
The canonical SMILES for 4,8-ditert-butyl-6-hydroxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine is COc1cc(C(C)(C)C)c2op(O)oc3c(C(C)(C)C)cc(OC)cc3c2c1.
What is the InChIKey of 4,8-ditert-butyl-6-hydroxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine?
The InChIKey is CVFAERJQSFRKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29O5P/c1-21(2,3)17-11-13(24-7)9-15-16-10-14(25-8)12-18(22(4,5)6)20(16)27-28(23)26-19(15)17/h9-12,23H,1-8H3.
What are the key properties of 4,8-ditert-butyl-6-hydroxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine?
4,8-ditert-butyl-6-hydroxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 404.44 g/mol, XLogP of 6.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-ditert-butyl-6-hydroxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 15106092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).