[3-[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoate

C73H108O16 — CID 162216305

IUPAC[3-[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OCC(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2O)(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2O)COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1O
InChIInChI=1S/C73H108O16/c1-65(2,3)45-33-41(57(78)53(61(45)82)69(13,14)15)25-29-49(74)86-37-73(38-87-50(75)30-26-42-34-46(66(4,5)6)62(83)54(58(42)79)70(16,17)18,39-88-51(76)31-27-43-35-47(67(7,8)9)63(84)55(59(43)80)71(19,20)21)40-89-52(77)32-28-44-36-48(68(10,11)12)64(85)56(60(44)81)72(22,23)24/h33-36,78-85H,25-32,37-40H2,1-24H3
InChIKeyZTMXGVBBDLEUEY-UHFFFAOYSA-N
MW1241.65 g/mol
LogP14.70
Rot. Bonds20

About [3-[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoate

[3-[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoate (PubChem CID 162216305) has the molecular formula C73H108O16 and a molecular weight of 1241.65 g/mol. Its IUPAC name is [3-[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Name[3-[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoate
PubChem CID162216305
Molecular FormulaC73H108O16
Molecular Weight1241.65 g/mol
Exact Mass1240.76
IUPAC Name[3-[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OCC(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2O)(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2O)COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1O
InChIInChI=1S/C73H108O16/c1-65(2,3)45-33-41(57(78)53(61(45)82)69(13,14)15)25-29-49(74)86-37-73(38-87-50(75)30-26-42-34-46(66(4,5)6)62(83)54(58(42)79)70(16,17)18,39-88-51(76)31-27-43-35-47(67(7,8)9)63(84)55(59(43)80)71(19,20)21)40-89-52(77)32-28-44-36-48(68(10,11)12)64(85)56(60(44)81)72(22,23)24/h33-36,78-85H,25-32,37-40H2,1-24H3
InChIKeyZTMXGVBBDLEUEY-UHFFFAOYSA-N
XLogP14.70
TPSA267.04 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001241.65
LogP ≤ 514.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoate?
The IUPAC name of [3-[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoate (CID 162216305) is [3-[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for [3-[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoate?
The canonical SMILES for [3-[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoate is CC(C)(C)c1cc(CCC(=O)OCC(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2O)(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2O)COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1O.
What is the InChIKey of [3-[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoate?
The InChIKey is ZTMXGVBBDLEUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H108O16/c1-65(2,3)45-33-41(57(78)53(61(45)82)69(13,14)15)25-29-49(74)86-37-73(38-87-50(75)30-26-42-34-46(66(4,5)6)62(83)54(58(42)79)70(16,17)18,39-88-51(76)31-27-43-35-47(67(7,8)9)63(84)55(59(43)80)71(19,20)21)40-89-52(77)32-28-44-36-48(68(10,11)12)64(85)56(60(44)81)72(22,23)24/h33-36,78-85H,25-32,37-40H2,1-24H3.
What are the key properties of [3-[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoate?
[3-[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoate has a molecular weight of 1241.65 g/mol, XLogP of 14.70, 20 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 162216305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).