[3,3,3-tris[2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-dimethylpropyl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C73H108O12 — CID 171477753

IUPAC[3,3,3-tris[2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-dimethylpropyl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C(=O)OCC(C)(C)C(OC(=O)C(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(OC(=O)C(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OC(=O)C(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C73H108O12/c1-40(44-31-48(64(5,6)7)56(74)49(32-44)65(8,9)10)60(78)82-39-72(29,30)73(83-61(79)41(2)45-33-50(66(11,12)13)57(75)51(34-45)67(14,15)16,84-62(80)42(3)46-35-52(68(17,18)19)58(76)53(36-46)69(20,21)22)85-63(81)43(4)47-37-54(70(23,24)25)59(77)55(38-47)71(26,27)28/h31-38,40-43,74-77H,39H2,1-30H3
InChIKeyIDIRAMFRUMXDST-UHFFFAOYSA-N
MW1177.65 g/mol
LogP17.26
Rot. Bonds14

About [3,3,3-tris[2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-dimethylpropyl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

[3,3,3-tris[2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-dimethylpropyl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 171477753) has the molecular formula C73H108O12 and a molecular weight of 1177.65 g/mol. Its IUPAC name is [3,3,3-tris[2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-dimethylpropyl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name[3,3,3-tris[2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-dimethylpropyl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID171477753
Molecular FormulaC73H108O12
Molecular Weight1177.65 g/mol
Exact Mass1176.78
IUPAC Name[3,3,3-tris[2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-dimethylpropyl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C(=O)OCC(C)(C)C(OC(=O)C(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(OC(=O)C(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OC(=O)C(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C73H108O12/c1-40(44-31-48(64(5,6)7)56(74)49(32-44)65(8,9)10)60(78)82-39-72(29,30)73(83-61(79)41(2)45-33-50(66(11,12)13)57(75)51(34-45)67(14,15)16,84-62(80)42(3)46-35-52(68(17,18)19)58(76)53(36-46)69(20,21)22)85-63(81)43(4)47-37-54(70(23,24)25)59(77)55(38-47)71(26,27)28/h31-38,40-43,74-77H,39H2,1-30H3
InChIKeyIDIRAMFRUMXDST-UHFFFAOYSA-N
XLogP17.26
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001177.65
LogP ≤ 517.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,3,4-trihydroxybutyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 175593103
heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87087566
2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylheptane-3,5-dione
CID 175451687
2-[2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]oxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 87082508
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 141353760
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate
CID 18974158
4-[(1R)-1-aminopropyl]-2,6-ditert-butylphenol;hydrochloride
CID 171197802
methyl (2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methoxyacetate
CID 1474473
3-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide
CID 170875716
(3,5-ditert-butyl-4-hydroxyphenyl) 2-methylpropanoate;ethyl acetate
CID 158750681
ethyl (2R)-2-amino-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 92844540
2,6-ditert-butyl-4-[1,2,2-tris(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol
CID 22725873

Frequently Asked Questions

What is the IUPAC name of [3,3,3-tris[2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-dimethylpropyl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of [3,3,3-tris[2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-dimethylpropyl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 171477753) is [3,3,3-tris[2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-dimethylpropyl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for [3,3,3-tris[2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-dimethylpropyl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for [3,3,3-tris[2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-dimethylpropyl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CC(C(=O)OCC(C)(C)C(OC(=O)C(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(OC(=O)C(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OC(=O)C(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of [3,3,3-tris[2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-dimethylpropyl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is IDIRAMFRUMXDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H108O12/c1-40(44-31-48(64(5,6)7)56(74)49(32-44)65(8,9)10)60(78)82-39-72(29,30)73(83-61(79)41(2)45-33-50(66(11,12)13)57(75)51(34-45)67(14,15)16,84-62(80)42(3)46-35-52(68(17,18)19)58(76)53(36-46)69(20,21)22)85-63(81)43(4)47-37-54(70(23,24)25)59(77)55(38-47)71(26,27)28/h31-38,40-43,74-77H,39H2,1-30H3.
What are the key properties of [3,3,3-tris[2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-dimethylpropyl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
[3,3,3-tris[2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-dimethylpropyl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 1177.65 g/mol, XLogP of 17.26, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,3-tris[2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-dimethylpropyl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 171477753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).