4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-[2-[3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yloxy]-2-methyl-3-oxopropyl]sulfanylethylsulfanyl]-2-methylpropanoate

C46H74O6S2 — CID 57273123

IUPAC4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-[2-[3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yloxy]-2-methyl-3-oxopropyl]sulfanylethylsulfanyl]-2-methylpropanoate
SMILESCC(CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OC(=O)C(C)CSCCSCC(C)C(=O)OC(C)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C46H74O6S2/c1-29(41(49)51-31(3)17-19-33-23-35(43(5,6)7)39(47)36(24-33)44(8,9)10)27-53-21-22-54-28-30(2)42(50)52-32(4)18-20-34-25-37(45(11,12)13)40(48)38(26-34)46(14,15)16/h23-26,29-32,47-48H,17-22,27-28H2,1-16H3
InChIKeyDLMJFAVVUIXNHE-UHFFFAOYSA-N
MW787.23 g/mol
LogP11.46
Rot. Bonds17

About 4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-[2-[3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yloxy]-2-methyl-3-oxopropyl]sulfanylethylsulfanyl]-2-methylpropanoate

4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-[2-[3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yloxy]-2-methyl-3-oxopropyl]sulfanylethylsulfanyl]-2-methylpropanoate (PubChem CID 57273123) has the molecular formula C46H74O6S2 and a molecular weight of 787.23 g/mol. Its IUPAC name is 4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-[2-[3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yloxy]-2-methyl-3-oxopropyl]sulfanylethylsulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Name4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-[2-[3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yloxy]-2-methyl-3-oxopropyl]sulfanylethylsulfanyl]-2-methylpropanoate
PubChem CID57273123
Molecular FormulaC46H74O6S2
Molecular Weight787.23 g/mol
Exact Mass786.49
IUPAC Name4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-[2-[3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yloxy]-2-methyl-3-oxopropyl]sulfanylethylsulfanyl]-2-methylpropanoate
SMILESCC(CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OC(=O)C(C)CSCCSCC(C)C(=O)OC(C)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C46H74O6S2/c1-29(41(49)51-31(3)17-19-33-23-35(43(5,6)7)39(47)36(24-33)44(8,9)10)27-53-21-22-54-28-30(2)42(50)52-32(4)18-20-34-25-37(45(11,12)13)40(48)38(26-34)46(14,15)16/h23-26,29-32,47-48H,17-22,27-28H2,1-16H3
InChIKeyDLMJFAVVUIXNHE-UHFFFAOYSA-N
XLogP11.46
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.23
LogP ≤ 511.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-[2-[3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yloxy]-2-methyl-3-oxopropyl]sulfanylethylsulfanyl]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-[2-[3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yloxy]-2-methyl-3-oxopropyl]sulfanylethylsulfanyl]-2-methylpropanoate?
The IUPAC name of 4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-[2-[3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yloxy]-2-methyl-3-oxopropyl]sulfanylethylsulfanyl]-2-methylpropanoate (CID 57273123) is 4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-[2-[3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yloxy]-2-methyl-3-oxopropyl]sulfanylethylsulfanyl]-2-methylpropanoate.
What is the SMILES notation for 4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-[2-[3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yloxy]-2-methyl-3-oxopropyl]sulfanylethylsulfanyl]-2-methylpropanoate?
The canonical SMILES for 4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-[2-[3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yloxy]-2-methyl-3-oxopropyl]sulfanylethylsulfanyl]-2-methylpropanoate is CC(CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OC(=O)C(C)CSCCSCC(C)C(=O)OC(C)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-[2-[3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yloxy]-2-methyl-3-oxopropyl]sulfanylethylsulfanyl]-2-methylpropanoate?
The InChIKey is DLMJFAVVUIXNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H74O6S2/c1-29(41(49)51-31(3)17-19-33-23-35(43(5,6)7)39(47)36(24-33)44(8,9)10)27-53-21-22-54-28-30(2)42(50)52-32(4)18-20-34-25-37(45(11,12)13)40(48)38(26-34)46(14,15)16/h23-26,29-32,47-48H,17-22,27-28H2,1-16H3.
What are the key properties of 4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-[2-[3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yloxy]-2-methyl-3-oxopropyl]sulfanylethylsulfanyl]-2-methylpropanoate?
4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-[2-[3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yloxy]-2-methyl-3-oxopropyl]sulfanylethylsulfanyl]-2-methylpropanoate has a molecular weight of 787.23 g/mol, XLogP of 11.46, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-[2-[3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yloxy]-2-methyl-3-oxopropyl]sulfanylethylsulfanyl]-2-methylpropanoate is sourced from PubChem (CID 57273123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).