[2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxypropyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C56H84O10 — CID 14401630

IUPAC[2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxypropyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OCC(CO)(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C56H84O10/c1-50(2,3)38-25-35(26-39(47(38)61)51(4,5)6)19-22-44(58)64-32-56(31-57,33-65-45(59)23-20-36-27-40(52(7,8)9)48(62)41(28-36)53(10,11)12)34-66-46(60)24-21-37-29-42(54(13,14)15)49(63)43(30-37)55(16,17)18/h25-30,57,61-63H,19-24,31-34H2,1-18H3
InChIKeyPLTOWUBLEPQHQC-UHFFFAOYSA-N
MW917.28 g/mol
LogP11.39
Rot. Bonds16

About [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxypropyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

[2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxypropyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 14401630) has the molecular formula C56H84O10 and a molecular weight of 917.28 g/mol. Its IUPAC name is [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxypropyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name[2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxypropyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID14401630
Molecular FormulaC56H84O10
Molecular Weight917.28 g/mol
Exact Mass916.61
IUPAC Name[2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxypropyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OCC(CO)(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C56H84O10/c1-50(2,3)38-25-35(26-39(47(38)61)51(4,5)6)19-22-44(58)64-32-56(31-57,33-65-45(59)23-20-36-27-40(52(7,8)9)48(62)41(28-36)53(10,11)12)34-66-46(60)24-21-37-29-42(54(13,14)15)49(63)43(30-37)55(16,17)18/h25-30,57,61-63H,19-24,31-34H2,1-18H3
InChIKeyPLTOWUBLEPQHQC-UHFFFAOYSA-N
XLogP11.39
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.28
LogP ≤ 511.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxypropyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxypropyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 14401630) is [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxypropyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxypropyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxypropyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CC(C)(C)c1cc(CCC(=O)OCC(CO)(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxypropyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is PLTOWUBLEPQHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H84O10/c1-50(2,3)38-25-35(26-39(47(38)61)51(4,5)6)19-22-44(58)64-32-56(31-57,33-65-45(59)23-20-36-27-40(52(7,8)9)48(62)41(28-36)53(10,11)12)34-66-46(60)24-21-37-29-42(54(13,14)15)49(63)43(30-37)55(16,17)18/h25-30,57,61-63H,19-24,31-34H2,1-18H3.
What are the key properties of [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxypropyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
[2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxypropyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 917.28 g/mol, XLogP of 11.39, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxypropyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 14401630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).