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

C23H31O5P — CID 14121074

IUPAC4,8-ditert-butyl-2,6,10-trimethoxybenzo[d][1,3,2]benzodioxaphosphepine
SMILESCOc1cc(C(C)(C)C)c2op(OC)oc3c(C(C)(C)C)cc(OC)cc3c2c1
InChIInChI=1S/C23H31O5P/c1-22(2,3)18-12-14(24-7)10-16-17-11-15(25-8)13-19(23(4,5)6)21(17)28-29(26-9)27-20(16)18/h10-13H,1-9H3
InChIKeyOFZZGXODNUXMCS-UHFFFAOYSA-N
MW418.47 g/mol
LogP6.96
Rot. Bonds3

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

4,8-ditert-butyl-2,6,10-trimethoxybenzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 14121074) has the molecular formula C23H31O5P and a molecular weight of 418.47 g/mol. Its IUPAC name is 4,8-ditert-butyl-2,6,10-trimethoxybenzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

Compound Name4,8-ditert-butyl-2,6,10-trimethoxybenzo[d][1,3,2]benzodioxaphosphepine
PubChem CID14121074
Molecular FormulaC23H31O5P
Molecular Weight418.47 g/mol
Exact Mass418.19
IUPAC Name4,8-ditert-butyl-2,6,10-trimethoxybenzo[d][1,3,2]benzodioxaphosphepine
SMILESCOc1cc(C(C)(C)C)c2op(OC)oc3c(C(C)(C)C)cc(OC)cc3c2c1
InChIInChI=1S/C23H31O5P/c1-22(2,3)18-12-14(24-7)10-16-17-11-15(25-8)13-19(23(4,5)6)21(17)28-29(26-9)27-20(16)18/h10-13H,1-9H3
InChIKeyOFZZGXODNUXMCS-UHFFFAOYSA-N
XLogP6.96
TPSA53.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,8-ditert-butyl-2,6,10-trimethoxybenzo[d][1,3,2]benzodioxaphosphepine?
The IUPAC name of 4,8-ditert-butyl-2,6,10-trimethoxybenzo[d][1,3,2]benzodioxaphosphepine (CID 14121074) is 4,8-ditert-butyl-2,6,10-trimethoxybenzo[d][1,3,2]benzodioxaphosphepine.
What is the SMILES notation for 4,8-ditert-butyl-2,6,10-trimethoxybenzo[d][1,3,2]benzodioxaphosphepine?
The canonical SMILES for 4,8-ditert-butyl-2,6,10-trimethoxybenzo[d][1,3,2]benzodioxaphosphepine is COc1cc(C(C)(C)C)c2op(OC)oc3c(C(C)(C)C)cc(OC)cc3c2c1.
What is the InChIKey of 4,8-ditert-butyl-2,6,10-trimethoxybenzo[d][1,3,2]benzodioxaphosphepine?
The InChIKey is OFZZGXODNUXMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31O5P/c1-22(2,3)18-12-14(24-7)10-16-17-11-15(25-8)13-19(23(4,5)6)21(17)28-29(26-9)27-20(16)18/h10-13H,1-9H3.
What are the key properties of 4,8-ditert-butyl-2,6,10-trimethoxybenzo[d][1,3,2]benzodioxaphosphepine?
4,8-ditert-butyl-2,6,10-trimethoxybenzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 418.47 g/mol, XLogP of 6.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-ditert-butyl-2,6,10-trimethoxybenzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 14121074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).