O-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-1-heptadecanethioyloxy-2-methylpropyl] heptadecanethioate

C61H104O4S2 — CID 54199359

IUPACO-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-1-heptadecanethioyloxy-2-methylpropyl] heptadecanethioate
SMILESCCCCCCCCCCCCCCCCC(=S)OC(OC(=S)CCCCCCCCCCCCCCCC)C(C)(Cc1cc(C(C)(C)C)c(O)cc1C)Cc1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C61H104O4S2/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-56(66)64-58(65-57(67)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-2)61(11,46-50-44-52(59(5,6)7)54(62)42-48(50)3)47-51-45-53(60(8,9)10)55(63)43-49(51)4/h42-45,58,62-63H,12-41,46-47H2,1-11H3
InChIKeyPOCQRPSFOHOMFO-UHFFFAOYSA-N
MW965.63 g/mol
LogP19.86
Rot. Bonds37

About O-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-1-heptadecanethioyloxy-2-methylpropyl] heptadecanethioate

O-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-1-heptadecanethioyloxy-2-methylpropyl] heptadecanethioate (PubChem CID 54199359) has the molecular formula C61H104O4S2 and a molecular weight of 965.63 g/mol. Its IUPAC name is O-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-1-heptadecanethioyloxy-2-methylpropyl] heptadecanethioate.

Molecular Properties

Compound NameO-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-1-heptadecanethioyloxy-2-methylpropyl] heptadecanethioate
PubChem CID54199359
Molecular FormulaC61H104O4S2
Molecular Weight965.63 g/mol
Exact Mass964.74
IUPAC NameO-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-1-heptadecanethioyloxy-2-methylpropyl] heptadecanethioate
SMILESCCCCCCCCCCCCCCCCC(=S)OC(OC(=S)CCCCCCCCCCCCCCCC)C(C)(Cc1cc(C(C)(C)C)c(O)cc1C)Cc1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C61H104O4S2/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-56(66)64-58(65-57(67)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-2)61(11,46-50-44-52(59(5,6)7)54(62)42-48(50)3)47-51-45-53(60(8,9)10)55(63)43-49(51)4/h42-45,58,62-63H,12-41,46-47H2,1-11H3
InChIKeyPOCQRPSFOHOMFO-UHFFFAOYSA-N
XLogP19.86
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.63
LogP ≤ 519.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 3-(5-tert-butyl-4-hydroxy-2-methylphenyl)propanoate
CID 21446624
2-tert-butyl-5-methyl-4-(9-sulfanyldodecyl)phenol
CID 139881073
2-tert-butyl-4-[4-(5-tert-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite
CID 157394982
O-[2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-heptadecanethioyloxybutyl] heptadecanethioate
CID 20566823
2-tert-butyl-5-methyl-4-[[octoxy(octyl)phosphoryl]oxymethyl]phenol
CID 88844160
2-tert-butyl-4-(2-hydroxypropyl)-5-methylphenol
CID 117318695
2-tert-butyl-4-(3-hydroxypropyl)-5-methylphenol
CID 117318740
2-tert-butyl-5-(3-dodecylsulfanylbutyl)-4-methylphenol
CID 175601474
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-ethyl-1-sulfanyltetradecyl]-5-methylphenol
CID 87220853
2-tert-butyl-4-[2-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-5-methylphenol
CID 22643732
octadecyl 2-(2,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 87558990
1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one
CID 141239100

Frequently Asked Questions

What is the IUPAC name of O-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-1-heptadecanethioyloxy-2-methylpropyl] heptadecanethioate?
The IUPAC name of O-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-1-heptadecanethioyloxy-2-methylpropyl] heptadecanethioate (CID 54199359) is O-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-1-heptadecanethioyloxy-2-methylpropyl] heptadecanethioate.
What is the SMILES notation for O-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-1-heptadecanethioyloxy-2-methylpropyl] heptadecanethioate?
The canonical SMILES for O-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-1-heptadecanethioyloxy-2-methylpropyl] heptadecanethioate is CCCCCCCCCCCCCCCCC(=S)OC(OC(=S)CCCCCCCCCCCCCCCC)C(C)(Cc1cc(C(C)(C)C)c(O)cc1C)Cc1cc(C(C)(C)C)c(O)cc1C.
What is the InChIKey of O-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-1-heptadecanethioyloxy-2-methylpropyl] heptadecanethioate?
The InChIKey is POCQRPSFOHOMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H104O4S2/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-56(66)64-58(65-57(67)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-2)61(11,46-50-44-52(59(5,6)7)54(62)42-48(50)3)47-51-45-53(60(8,9)10)55(63)43-49(51)4/h42-45,58,62-63H,12-41,46-47H2,1-11H3.
What are the key properties of O-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-1-heptadecanethioyloxy-2-methylpropyl] heptadecanethioate?
O-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-1-heptadecanethioyloxy-2-methylpropyl] heptadecanethioate has a molecular weight of 965.63 g/mol, XLogP of 19.86, 37 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-1-heptadecanethioyloxy-2-methylpropyl] heptadecanethioate is sourced from PubChem (CID 54199359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).