1-(2,4,8,10-tetratert-butyl-1,11-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)butan-1-ol

C34H53O4P — CID 21130904

IUPAC1-(2,4,8,10-tetratert-butyl-1,11-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)butan-1-ol
SMILESCCCC(O)P1(=O)Oc2c(C(C)(C)C)cc(C(C)(C)C)c(C)c2-c2c(C)c(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C34H53O4P/c1-16-17-26(35)39(36)37-29-24(33(10,11)12)18-22(31(4,5)6)20(2)27(29)28-21(3)23(32(7,8)9)19-25(30(28)38-39)34(13,14)15/h18-19,26,35H,16-17H2,1-15H3
InChIKeyLYWGHKCZUUHRLF-UHFFFAOYSA-N
MW556.77 g/mol
LogP10.24
Rot. Bonds3

About 1-(2,4,8,10-tetratert-butyl-1,11-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)butan-1-ol

1-(2,4,8,10-tetratert-butyl-1,11-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)butan-1-ol (PubChem CID 21130904) has the molecular formula C34H53O4P and a molecular weight of 556.77 g/mol. Its IUPAC name is 1-(2,4,8,10-tetratert-butyl-1,11-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)butan-1-ol.

Molecular Properties

Compound Name1-(2,4,8,10-tetratert-butyl-1,11-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)butan-1-ol
PubChem CID21130904
Molecular FormulaC34H53O4P
Molecular Weight556.77 g/mol
Exact Mass556.37
IUPAC Name1-(2,4,8,10-tetratert-butyl-1,11-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)butan-1-ol
SMILESCCCC(O)P1(=O)Oc2c(C(C)(C)C)cc(C(C)(C)C)c(C)c2-c2c(C)c(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C34H53O4P/c1-16-17-26(35)39(36)37-29-24(33(10,11)12)18-22(31(4,5)6)20(2)27(29)28-21(3)23(32(7,8)9)19-25(30(28)38-39)34(13,14)15/h18-19,26,35H,16-17H2,1-15H3
InChIKeyLYWGHKCZUUHRLF-UHFFFAOYSA-N
XLogP10.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.77
LogP ≤ 510.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2,4,8,10-tetratert-butyl-1,11-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)butan-1-ol 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

4,6-ditert-butyl-2-(3,5-ditert-butyl-2-hydroxy-6-methylphenyl)-3-methylphenol
CID 11236289
sodium 1,3,7,9-tetratert-butyl-4,6-dimethyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
CID 139878544
2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-methylphenyl)butyl]-6-methylphenol
CID 22019961
4,8-ditert-butyl-1,2,10,11-tetramethyl-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzo[d][1,3,2]benzodioxaphosphepine 6-oxide
CID 67473224
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-ethyl-1-sulfanyltetradecyl]-5-methylphenol
CID 87220853
dilithium;4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-oxidophenyl)-3-methylphenolate
CID 11236288
1-(3-tert-butyl-4-methylphenyl)heptane-3,4-diol
CID 83939274
1,9-ditert-butyl-11-hydroxy-3,5,7-trimethyl-11-nonyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium
CID 172837734
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol
CID 162123967
ethyl 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-hydroxyacetate
CID 117420045
1,9-ditert-butyl-11-[(1,9-ditert-butyl-3,7-dimethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-(furan-2-yl)methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
CID 24860053
1-(4-tert-butyl-2,6-dimethylphenyl)pentan-2-ol
CID 60797367

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,8,10-tetratert-butyl-1,11-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)butan-1-ol?
The IUPAC name of 1-(2,4,8,10-tetratert-butyl-1,11-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)butan-1-ol (CID 21130904) is 1-(2,4,8,10-tetratert-butyl-1,11-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)butan-1-ol.
What is the SMILES notation for 1-(2,4,8,10-tetratert-butyl-1,11-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)butan-1-ol?
The canonical SMILES for 1-(2,4,8,10-tetratert-butyl-1,11-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)butan-1-ol is CCCC(O)P1(=O)Oc2c(C(C)(C)C)cc(C(C)(C)C)c(C)c2-c2c(C)c(C(C)(C)C)cc(C(C)(C)C)c2O1.
What is the InChIKey of 1-(2,4,8,10-tetratert-butyl-1,11-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)butan-1-ol?
The InChIKey is LYWGHKCZUUHRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53O4P/c1-16-17-26(35)39(36)37-29-24(33(10,11)12)18-22(31(4,5)6)20(2)27(29)28-21(3)23(32(7,8)9)19-25(30(28)38-39)34(13,14)15/h18-19,26,35H,16-17H2,1-15H3.
What are the key properties of 1-(2,4,8,10-tetratert-butyl-1,11-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)butan-1-ol?
1-(2,4,8,10-tetratert-butyl-1,11-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)butan-1-ol has a molecular weight of 556.77 g/mol, XLogP of 10.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,8,10-tetratert-butyl-1,11-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)butan-1-ol is sourced from PubChem (CID 21130904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).