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

C37H61O3P — CID 162248631

IUPACoctane;1,3,7,9-tetratert-butyl-11-hydroxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(O)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.CCCCCCCC
InChIInChI=1S/C29H43O3P.C8H18/c1-26(2,3)20-14-18-13-19-15-21(27(4,5)6)17-23(29(10,11)12)25(19)32-33(30)31-24(18)22(16-20)28(7,8)9;1-3-5-7-8-6-4-2/h14-17,30H,13H2,1-12H3;3-8H2,1-2H3
InChIKeyZXRKKAYEVCVQMD-UHFFFAOYSA-N
MW584.87 g/mol
LogP11.82
Rot. Bonds5

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

octane;1,3,7,9-tetratert-butyl-11-hydroxy-5H-benzo[d][1,3,2]benzodioxaphosphocine (PubChem CID 162248631) has the molecular formula C37H61O3P and a molecular weight of 584.87 g/mol. Its IUPAC name is octane;1,3,7,9-tetratert-butyl-11-hydroxy-5H-benzo[d][1,3,2]benzodioxaphosphocine.

Molecular Properties

Compound Nameoctane;1,3,7,9-tetratert-butyl-11-hydroxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
PubChem CID162248631
Molecular FormulaC37H61O3P
Molecular Weight584.87 g/mol
Exact Mass584.44
IUPAC Nameoctane;1,3,7,9-tetratert-butyl-11-hydroxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(O)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.CCCCCCCC
InChIInChI=1S/C29H43O3P.C8H18/c1-26(2,3)20-14-18-13-19-15-21(27(4,5)6)17-23(29(10,11)12)25(19)32-33(30)31-24(18)22(16-20)28(7,8)9;1-3-5-7-8-6-4-2/h14-17,30H,13H2,1-12H3;3-8H2,1-2H3
InChIKeyZXRKKAYEVCVQMD-UHFFFAOYSA-N
XLogP11.82
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.87
LogP ≤ 511.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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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
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-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
1,3,7,9-tetratert-butyl-5-methyl-11-octoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 22709132
1,9-ditert-butyl-N,N-diethyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
CID 631871
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
5,11,17,23,29,35,41,47-octakis(2-methyltridecan-2-yl)nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-49,50,51,52,53,54,55,56-octol
CID 100978630
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-[(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
calcium;magnesium;strontium;hydride;tris(1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide)
CID 158719232

Frequently Asked Questions

What is the IUPAC name of octane;1,3,7,9-tetratert-butyl-11-hydroxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The IUPAC name of octane;1,3,7,9-tetratert-butyl-11-hydroxy-5H-benzo[d][1,3,2]benzodioxaphosphocine (CID 162248631) is octane;1,3,7,9-tetratert-butyl-11-hydroxy-5H-benzo[d][1,3,2]benzodioxaphosphocine.
What is the SMILES notation for octane;1,3,7,9-tetratert-butyl-11-hydroxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The canonical SMILES for octane;1,3,7,9-tetratert-butyl-11-hydroxy-5H-benzo[d][1,3,2]benzodioxaphosphocine is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(O)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.CCCCCCCC.
What is the InChIKey of octane;1,3,7,9-tetratert-butyl-11-hydroxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The InChIKey is ZXRKKAYEVCVQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43O3P.C8H18/c1-26(2,3)20-14-18-13-19-15-21(27(4,5)6)17-23(29(10,11)12)25(19)32-33(30)31-24(18)22(16-20)28(7,8)9;1-3-5-7-8-6-4-2/h14-17,30H,13H2,1-12H3;3-8H2,1-2H3.
What are the key properties of octane;1,3,7,9-tetratert-butyl-11-hydroxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
octane;1,3,7,9-tetratert-butyl-11-hydroxy-5H-benzo[d][1,3,2]benzodioxaphosphocine has a molecular weight of 584.87 g/mol, XLogP of 11.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octane;1,3,7,9-tetratert-butyl-11-hydroxy-5H-benzo[d][1,3,2]benzodioxaphosphocine is sourced from PubChem (CID 162248631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).