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

C38H61O3P — CID 22709132

IUPAC1,3,7,9-tetratert-butyl-5-methyl-11-octoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCCCCCCCCOP1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)C(C)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C38H61O3P/c1-15-16-17-18-19-20-21-39-42-40-33-29(22-27(35(3,4)5)24-31(33)37(9,10)11)26(2)30-23-28(36(6,7)8)25-32(34(30)41-42)38(12,13)14/h22-26H,15-21H2,1-14H3
InChIKeyOSHXFEWLGVUTMR-UHFFFAOYSA-N
MW596.88 g/mol
LogP12.40
Rot. Bonds8

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

1,3,7,9-tetratert-butyl-5-methyl-11-octoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine (PubChem CID 22709132) has the molecular formula C38H61O3P and a molecular weight of 596.88 g/mol. Its IUPAC name is 1,3,7,9-tetratert-butyl-5-methyl-11-octoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine.

Molecular Properties

Compound Name1,3,7,9-tetratert-butyl-5-methyl-11-octoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
PubChem CID22709132
Molecular FormulaC38H61O3P
Molecular Weight596.88 g/mol
Exact Mass596.44
IUPAC Name1,3,7,9-tetratert-butyl-5-methyl-11-octoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCCCCCCCCOP1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)C(C)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C38H61O3P/c1-15-16-17-18-19-20-21-39-42-40-33-29(22-27(35(3,4)5)24-31(33)37(9,10)11)26(2)30-23-28(36(6,7)8)25-32(34(30)41-42)38(12,13)14/h22-26H,15-21H2,1-14H3
InChIKeyOSHXFEWLGVUTMR-UHFFFAOYSA-N
XLogP12.40
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.88
LogP ≤ 512.40
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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Related Compounds

1,3,7,9-tetratert-butyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 18358505
1,9-ditert-butyl-3,7-dimethyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 18358497
octadecyl 3-[3,5-ditert-butyl-4-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]propanoate
CID 18358564
2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol
CID 139724523
25,29,33,37-tetraheptyl-3,9,15,21-tetraoctoxy-2,4,8,10,14,16,20,22-octaoxa-3,9,15,21-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene
CID 4235475
octane;1,3,7,9-tetratert-butyl-11-hydroxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 162248631
(1,3,6,8-tetratert-butyl-9-heptadecyl-10-methyl-10H-anthracen-9-yl) dihydrogen phosphite
CID 54348479
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
1,9-ditert-butyl-11-hydroxy-3,5,7-trimethyl-11-nonyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium
CID 172837734
5,7-ditert-butyl-3-(4-octoxyphenyl)-3H-1-benzofuran-2-one
CID 168735004
(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-chloro-5-ethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 126590693

Frequently Asked Questions

What is the IUPAC name of 1,3,7,9-tetratert-butyl-5-methyl-11-octoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The IUPAC name of 1,3,7,9-tetratert-butyl-5-methyl-11-octoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine (CID 22709132) is 1,3,7,9-tetratert-butyl-5-methyl-11-octoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine.
What is the SMILES notation for 1,3,7,9-tetratert-butyl-5-methyl-11-octoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The canonical SMILES for 1,3,7,9-tetratert-butyl-5-methyl-11-octoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine is CCCCCCCCOP1Oc2c(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-octoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The InChIKey is OSHXFEWLGVUTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H61O3P/c1-15-16-17-18-19-20-21-39-42-40-33-29(22-27(35(3,4)5)24-31(33)37(9,10)11)26(2)30-23-28(36(6,7)8)25-32(34(30)41-42)38(12,13)14/h22-26H,15-21H2,1-14H3.
What are the key properties of 1,3,7,9-tetratert-butyl-5-methyl-11-octoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
1,3,7,9-tetratert-butyl-5-methyl-11-octoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine has a molecular weight of 596.88 g/mol, XLogP of 12.40, 8 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-octoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine is sourced from PubChem (CID 22709132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).