1,9-ditert-butyl-11-hydroxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide

C23H31O4P — CID 2783520

IUPAC1,9-ditert-butyl-11-hydroxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCc1cc2c(c(C(C)(C)C)c1)OP(=O)(O)Oc1c(cc(C)cc1C(C)(C)C)C2
InChIInChI=1S/C23H31O4P/c1-14-9-16-13-17-10-15(2)12-19(23(6,7)8)21(17)27-28(24,25)26-20(16)18(11-14)22(3,4)5/h9-12H,13H2,1-8H3,(H,24,25)
InChIKeyRKIAALMSAQTTQD-UHFFFAOYSA-N
MW402.47 g/mol
LogP6.36
Rot. Bonds

About 1,9-ditert-butyl-11-hydroxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide

1,9-ditert-butyl-11-hydroxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide (PubChem CID 2783520) has the molecular formula C23H31O4P and a molecular weight of 402.47 g/mol. Its IUPAC name is 1,9-ditert-butyl-11-hydroxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.

Molecular Properties

Compound Name1,9-ditert-butyl-11-hydroxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
PubChem CID2783520
Molecular FormulaC23H31O4P
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Name1,9-ditert-butyl-11-hydroxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCc1cc2c(c(C(C)(C)C)c1)OP(=O)(O)Oc1c(cc(C)cc1C(C)(C)C)C2
InChIInChI=1S/C23H31O4P/c1-14-9-16-13-17-10-15(2)12-19(23(6,7)8)21(17)27-28(24,25)26-20(16)18(11-14)22(3,4)5/h9-12H,13H2,1-8H3,(H,24,25)
InChIKeyRKIAALMSAQTTQD-UHFFFAOYSA-N
XLogP6.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,9-ditert-butyl-11-hydroxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide with MolForge

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Related Compounds

2,2'-Methylenebis(4-ethyl-6-tert-butylphenol)
CID 6928
2,2'-Methylenebis(4-methyl-6-tert-butylphenol)
CID 8398
Trixylenyl phosphate
CID 19736
p-tert-Butylphenyl diphenyl phosphate
CID 70425
P,P,P',P'-Tetraethyl P,P'-((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)ethenylidene)bis(phosphonate)
CID 446313
Phosphoric acid, (1,1-dimethylethyl)phenyl diphenyl ester
CID 158333
Tris(2,4-di-tert-butylphenyl) phosphite
CID 91601
Tris(2,6-xylenyl)phosphate
CID 8460
2,2'-Ethylidenebis(4,6-di-tert-butylphenol)
CID 118899
Diethyl ((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methyl)phosphonate
CID 70421
Tris(2,4-DI-tert-butylphenyl)phosphate
CID 14572930
Calcium bis(ethyl 3,5-di-tert-butyl-4-hydroxybenzylphosphonate)
CID 103255

Frequently Asked Questions

What is the IUPAC name of 1,9-ditert-butyl-11-hydroxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The IUPAC name of 1,9-ditert-butyl-11-hydroxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide (CID 2783520) is 1,9-ditert-butyl-11-hydroxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.
What is the SMILES notation for 1,9-ditert-butyl-11-hydroxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The canonical SMILES for 1,9-ditert-butyl-11-hydroxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide is Cc1cc2c(c(C(C)(C)C)c1)OP(=O)(O)Oc1c(cc(C)cc1C(C)(C)C)C2.
What is the InChIKey of 1,9-ditert-butyl-11-hydroxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The InChIKey is RKIAALMSAQTTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31O4P/c1-14-9-16-13-17-10-15(2)12-19(23(6,7)8)21(17)27-28(24,25)26-20(16)18(11-14)22(3,4)5/h9-12H,13H2,1-8H3,(H,24,25).
What are the key properties of 1,9-ditert-butyl-11-hydroxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
1,9-ditert-butyl-11-hydroxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide has a molecular weight of 402.47 g/mol, XLogP of 6.36, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-ditert-butyl-11-hydroxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide is sourced from PubChem (CID 2783520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).