[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C39H60O8 — CID 87747876

IUPAC[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OCC(CO)(CO)COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C39H60O8/c1-35(2,3)27-17-25(18-28(33(27)44)36(4,5)6)13-15-31(42)46-23-39(21-40,22-41)24-47-32(43)16-14-26-19-29(37(7,8)9)34(45)30(20-26)38(10,11)12/h17-20,40-41,44-45H,13-16,21-24H2,1-12H3
InChIKeyMFSAJLWSXLIOHZ-UHFFFAOYSA-N
MW656.90 g/mol
LogP6.91
Rot. Bonds12

About [2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 87747876) has the molecular formula C39H60O8 and a molecular weight of 656.90 g/mol. Its IUPAC name is [2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID87747876
Molecular FormulaC39H60O8
Molecular Weight656.90 g/mol
Exact Mass656.43
IUPAC Name[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OCC(CO)(CO)COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C39H60O8/c1-35(2,3)27-17-25(18-28(33(27)44)36(4,5)6)13-15-31(42)46-23-39(21-40,22-41)24-47-32(43)16-14-26-19-29(37(7,8)9)34(45)30(20-26)38(10,11)12/h17-20,40-41,44-45H,13-16,21-24H2,1-12H3
InChIKeyMFSAJLWSXLIOHZ-UHFFFAOYSA-N
XLogP6.91
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.90
LogP ≤ 56.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of [2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 87747876) is [2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for [2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for [2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CC(C)(C)c1cc(CCC(=O)OCC(CO)(CO)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-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is MFSAJLWSXLIOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60O8/c1-35(2,3)27-17-25(18-28(33(27)44)36(4,5)6)13-15-31(42)46-23-39(21-40,22-41)24-47-32(43)16-14-26-19-29(37(7,8)9)34(45)30(20-26)38(10,11)12/h17-20,40-41,44-45H,13-16,21-24H2,1-12H3.
What are the key properties of [2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 656.90 g/mol, XLogP of 6.91, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 87747876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).