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

C38H61O3P — CID 18358505

IUPAC1,3,7,9-tetratert-butyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCCCCCCCCCOP1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C38H61O3P/c1-14-15-16-17-18-19-20-21-39-42-40-33-27(23-29(35(2,3)4)25-31(33)37(8,9)10)22-28-24-30(36(5,6)7)26-32(34(28)41-42)38(11,12)13/h23-26H,14-22H2,1-13H3
InChIKeyIWRKAUHXAAZALH-UHFFFAOYSA-N
MW596.88 g/mol
LogP12.23
Rot. Bonds9

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

1,3,7,9-tetratert-butyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine (PubChem CID 18358505) has the molecular formula C38H61O3P and a molecular weight of 596.88 g/mol. Its IUPAC name is 1,3,7,9-tetratert-butyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine.

Molecular Properties

Compound Name1,3,7,9-tetratert-butyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
PubChem CID18358505
Molecular FormulaC38H61O3P
Molecular Weight596.88 g/mol
Exact Mass596.44
IUPAC Name1,3,7,9-tetratert-butyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCCCCCCCCCOP1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C38H61O3P/c1-14-15-16-17-18-19-20-21-39-42-40-33-27(23-29(35(2,3)4)25-31(33)37(8,9)10)22-28-24-30(36(5,6)7)26-32(34(28)41-42)38(11,12)13/h23-26H,14-22H2,1-13H3
InChIKeyIWRKAUHXAAZALH-UHFFFAOYSA-N
XLogP12.23
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.88
LogP ≤ 512.23
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,9-ditert-butyl-3,7-dimethyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 18358497
octane;1,3,7,9-tetratert-butyl-11-hydroxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 162248631
2,6-ditert-butyl-4-[3-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]propyl]phenol
CID 87350260
1,3,7,9-tetratert-butyl-5-methyl-11-octoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 22709132
1,3,7,9-tetratert-butyl-11-(2,2,2-trifluoroethoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 15181508
1,3,7,9-tetratert-butyl-11-(6-methylheptoxy)-5,12-dihydrobenzo[d][1,2]benzoxaphosphocine
CID 152582969
2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 139605738
(2,4-ditert-butyl-6-methylphenoxy)-ethoxyphosphane;3,9-dioctadecoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
CID 160957022
1,3,7,9-tetratert-butyl-11-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 67822140
2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol
CID 139724522
2,4,8,10-tetratert-butyl-6-(2,6-ditert-butyl-4-methylphenoxy)benzo[d][1,3,2]benzodioxaphosphepine;2,4,8,10-tetratert-butyl-6-(2,4-ditert-butylphenoxy)benzo[d][1,3,2]benzodioxaphosphepine;1,3,7,9-tetratert-butyl-11-(2,4-ditert-butylphenoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine;1,3,7,9-tetratert-butyl-11-(2-ethylhexoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 160875204
6,8-ditert-butyl-2-[2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(6,8-ditert-butyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]phenoxy]-4H-1,3,2-benzodioxaphosphinine
CID 16756577

Frequently Asked Questions

What is the IUPAC name of 1,3,7,9-tetratert-butyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The IUPAC name of 1,3,7,9-tetratert-butyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine (CID 18358505) is 1,3,7,9-tetratert-butyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine.
What is the SMILES notation for 1,3,7,9-tetratert-butyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The canonical SMILES for 1,3,7,9-tetratert-butyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine is CCCCCCCCCOP1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O1.
What is the InChIKey of 1,3,7,9-tetratert-butyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The InChIKey is IWRKAUHXAAZALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H61O3P/c1-14-15-16-17-18-19-20-21-39-42-40-33-27(23-29(35(2,3)4)25-31(33)37(8,9)10)22-28-24-30(36(5,6)7)26-32(34(28)41-42)38(11,12)13/h23-26H,14-22H2,1-13H3.
What are the key properties of 1,3,7,9-tetratert-butyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
1,3,7,9-tetratert-butyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine has a molecular weight of 596.88 g/mol, XLogP of 12.23, 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-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine is sourced from PubChem (CID 18358505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).