1,3,7,9-tetratert-butyl-5-methyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine

C39H63O3P — CID 18358526

IUPAC1,3,7,9-tetratert-butyl-5-methyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCCCCCCCCCOP1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)C(C)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C39H63O3P/c1-15-16-17-18-19-20-21-22-40-43-41-34-30(23-28(36(3,4)5)25-32(34)38(9,10)11)27(2)31-24-29(37(6,7)8)26-33(35(31)42-43)39(12,13)14/h23-27H,15-22H2,1-14H3
InChIKeyKMWWBAFUGXPSIH-UHFFFAOYSA-N
MW610.90 g/mol
LogP12.79
Rot. Bonds9

About 1,3,7,9-tetratert-butyl-5-methyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine

1,3,7,9-tetratert-butyl-5-methyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine (PubChem CID 18358526) has the molecular formula C39H63O3P and a molecular weight of 610.90 g/mol. Its IUPAC name is 1,3,7,9-tetratert-butyl-5-methyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine.

Molecular Properties

Compound Name1,3,7,9-tetratert-butyl-5-methyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
PubChem CID18358526
Molecular FormulaC39H63O3P
Molecular Weight610.90 g/mol
Exact Mass610.45
IUPAC Name1,3,7,9-tetratert-butyl-5-methyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCCCCCCCCCOP1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)C(C)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C39H63O3P/c1-15-16-17-18-19-20-21-22-40-43-41-34-30(23-28(36(3,4)5)25-32(34)38(9,10)11)27(2)31-24-29(37(6,7)8)26-33(35(31)42-43)39(12,13)14/h23-27H,15-22H2,1-14H3
InChIKeyKMWWBAFUGXPSIH-UHFFFAOYSA-N
XLogP12.79
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.90
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,7,9-tetratert-butyl-5-methyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The IUPAC name of 1,3,7,9-tetratert-butyl-5-methyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine (CID 18358526) is 1,3,7,9-tetratert-butyl-5-methyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine.
What is the SMILES notation for 1,3,7,9-tetratert-butyl-5-methyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The canonical SMILES for 1,3,7,9-tetratert-butyl-5-methyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine is CCCCCCCCCOP1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)C(C)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O1.
What is the InChIKey of 1,3,7,9-tetratert-butyl-5-methyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The InChIKey is KMWWBAFUGXPSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H63O3P/c1-15-16-17-18-19-20-21-22-40-43-41-34-30(23-28(36(3,4)5)25-32(34)38(9,10)11)27(2)31-24-29(37(6,7)8)26-33(35(31)42-43)39(12,13)14/h23-27H,15-22H2,1-14H3.
What are the key properties of 1,3,7,9-tetratert-butyl-5-methyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
1,3,7,9-tetratert-butyl-5-methyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine has a molecular weight of 610.90 g/mol, XLogP of 12.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7,9-tetratert-butyl-5-methyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine is sourced from PubChem (CID 18358526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).