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

C44H63O6P — CID 139605738

IUPAC2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(OCCOC(=O)CCc1ccc(O)c(C(C)(C)C)c1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2
InChIInChI=1S/C44H63O6P/c1-40(2,3)31-24-29-23-30-25-32(41(4,5)6)27-35(44(13,14)15)39(30)50-51(49-38(29)34(26-31)43(10,11)12)48-21-20-47-37(46)19-17-28-16-18-36(45)33(22-28)42(7,8)9/h16,18,22,24-27,45H,17,19-21,23H2,1-15H3
InChIKeySHHPRDNWBCADDI-UHFFFAOYSA-N
MW718.96 g/mol
LogP11.66
Rot. Bonds7

About 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

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 (PubChem CID 139605738) has the molecular formula C44H63O6P and a molecular weight of 718.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
PubChem CID139605738
Molecular FormulaC44H63O6P
Molecular Weight718.96 g/mol
Exact Mass718.44
IUPAC Name2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(OCCOC(=O)CCc1ccc(O)c(C(C)(C)C)c1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2
InChIInChI=1S/C44H63O6P/c1-40(2,3)31-24-29-23-30-25-32(41(4,5)6)27-35(44(13,14)15)39(30)50-51(49-38(29)34(26-31)43(10,11)12)48-21-20-47-37(46)19-17-28-16-18-36(45)33(22-28)42(7,8)9/h16,18,22,24-27,45H,17,19-21,23H2,1-15H3
InChIKeySHHPRDNWBCADDI-UHFFFAOYSA-N
XLogP11.66
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.96
LogP ≤ 511.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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
methyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 3084638
octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 19979679
1,3,7,9-tetratert-butyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 18358505
1,3,7,9-tetratert-butyl-11-(2,2,2-trifluoroethoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 15181508
2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 11136318
2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 19379177
decyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate
CID 175293539
octadecyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate
CID 174774624
tetradecyl 3-[4-hydroxy-3-(2-methylpentan-2-yl)phenyl]propanoate
CID 174774629
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 129256624
2-hydroxyethyl 3-(3-tert-butyl-4-methoxyphenyl)propanoate
CID 21199201

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(OCCOC(=O)CCc1ccc(O)c(C(C)(C)C)c1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.
What is the InChIKey of 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?
The InChIKey is SHHPRDNWBCADDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H63O6P/c1-40(2,3)31-24-29-23-30-25-32(41(4,5)6)27-35(44(13,14)15)39(30)50-51(49-38(29)34(26-31)43(10,11)12)48-21-20-47-37(46)19-17-28-16-18-36(45)33(22-28)42(7,8)9/h16,18,22,24-27,45H,17,19-21,23H2,1-15H3.
What are the key properties of 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?
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 has a molecular weight of 718.96 g/mol, XLogP of 11.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139605738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).