ethyl 2-[4-[4-[4-[4-[4-(4-tert-butyl-2-methyl-6-sulfanylphenyl)-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenoxy]acetate

C50H52O3S6 — CID 70797005

IUPACethyl 2-[4-[4-[4-[4-[4-(4-tert-butyl-2-methyl-6-sulfanylphenyl)-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenoxy]acetate
SMILESCCOC(=O)COc1c(C)cc(-c2c(C)cc(-c3c(C)cc(-c4c(C)cc(-c5c(C)cc(-c6c(C)cc(C(C)(C)C)cc6S)cc5S)cc4S)cc3S)cc2S)cc1S
InChIInChI=1S/C50H52O3S6/c1-11-52-43(51)24-53-49-30(7)16-35(22-42(49)59)47-28(5)14-33(20-40(47)57)45-26(3)12-31(18-38(45)55)44-25(2)13-32(19-37(44)54)46-27(4)15-34(21-39(46)56)48-29(6)17-36(23-41(48)58)50(8,9)10/h12-23,54-59H,11,24H2,1-10H3
InChIKeyYUQNTHYIHSRHCD-UHFFFAOYSA-N
MW893.36 g/mol
LogP14.84
Rot. Bonds9

About ethyl 2-[4-[4-[4-[4-[4-(4-tert-butyl-2-methyl-6-sulfanylphenyl)-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenoxy]acetate

ethyl 2-[4-[4-[4-[4-[4-(4-tert-butyl-2-methyl-6-sulfanylphenyl)-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenoxy]acetate (PubChem CID 70797005) has the molecular formula C50H52O3S6 and a molecular weight of 893.36 g/mol. Its IUPAC name is ethyl 2-[4-[4-[4-[4-[4-(4-tert-butyl-2-methyl-6-sulfanylphenyl)-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[4-[4-[4-(4-tert-butyl-2-methyl-6-sulfanylphenyl)-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenoxy]acetate
PubChem CID70797005
Molecular FormulaC50H52O3S6
Molecular Weight893.36 g/mol
Exact Mass892.22
IUPAC Nameethyl 2-[4-[4-[4-[4-[4-(4-tert-butyl-2-methyl-6-sulfanylphenyl)-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenoxy]acetate
SMILESCCOC(=O)COc1c(C)cc(-c2c(C)cc(-c3c(C)cc(-c4c(C)cc(-c5c(C)cc(-c6c(C)cc(C(C)(C)C)cc6S)cc5S)cc4S)cc3S)cc2S)cc1S
InChIInChI=1S/C50H52O3S6/c1-11-52-43(51)24-53-49-30(7)16-35(22-42(49)59)47-28(5)14-33(20-40(47)57)45-26(3)12-31(18-38(45)55)44-25(2)13-32(19-37(44)54)46-27(4)15-34(21-39(46)56)48-29(6)17-36(23-41(48)58)50(8,9)10/h12-23,54-59H,11,24H2,1-10H3
InChIKeyYUQNTHYIHSRHCD-UHFFFAOYSA-N
XLogP14.84
TPSA35.53 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.36
LogP ≤ 514.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[4-[4-[4-[4-(4-tert-butyl-2-methyl-6-sulfanylphenyl)-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate
CID 58106112
methyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate
CID 59083874
ethyl 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(2-ethoxy-2-oxoethoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetate
CID 15330424
ethyl 2-(4-amino-2,6-dimethylphenoxy)acetate
CID 5305638
ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-hydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy]acetate
CID 11228463
ethyl 2-[[5,11,17,23-tetratert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetate
CID 10887342
ethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 875019
disodium;bis(dichloropalladium);bis(ethyl 2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(2-ethoxy-2-oxoethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetate);dichloride
CID 56971189
ethyl 2-[2-[2-(2-ethoxy-2-oxoethoxy)-3-[2-(2-ethoxy-2-oxoethoxy)-3-[2-(2-ethoxy-2-oxoethoxy)-3-[2-(2-ethoxy-2-oxoethoxy)-3-[2-(2-ethoxy-2-oxoethoxy)-3-ethyl-5-(2,3,3-trimethylbutan-2-yl)phenyl]-5-(2,3,3-trimethylbutan-2-yl)phenyl]-5-(2,3,3-trimethylbutan-2-yl)phenyl]-5-(2,3,3-trimethylbutan-2-yl)phenyl]-5-(2,3,3-trimethylbutan-2-yl)phenyl]-6-methyl-4-(2,3,3-trimethylbutan-2-yl)phenoxy]acetate
CID 161440832
(4-tert-butyl-2-methyl-6-sulfanylphenyl) 3-oxobutanoate
CID 59083873
ethyl 2-[[3,9,15,21-tetratert-butyl-44-(2-ethoxy-2-oxoethoxy)-25,28,31,34,37,40-hexaoxahexacyclo[21.18.1.17,11.113,17.05,41.019,24]tetratetraconta-1(41),2,4,7(44),8,10,13,15,17(43),19,21,23-dodecaen-43-yl]oxy]acetate
CID 11366678
ethyl 2-[[3,9,15,21-tetratert-butyl-38-(2-ethoxy-2-oxoethoxy)-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaen-37-yl]oxy]acetate
CID 102180762

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[4-[4-[4-(4-tert-butyl-2-methyl-6-sulfanylphenyl)-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[4-[4-[4-[4-(4-tert-butyl-2-methyl-6-sulfanylphenyl)-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenoxy]acetate (CID 70797005) is ethyl 2-[4-[4-[4-[4-[4-(4-tert-butyl-2-methyl-6-sulfanylphenyl)-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[4-[4-[4-[4-(4-tert-butyl-2-methyl-6-sulfanylphenyl)-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[4-[4-[4-[4-(4-tert-butyl-2-methyl-6-sulfanylphenyl)-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenoxy]acetate is CCOC(=O)COc1c(C)cc(-c2c(C)cc(-c3c(C)cc(-c4c(C)cc(-c5c(C)cc(-c6c(C)cc(C(C)(C)C)cc6S)cc5S)cc4S)cc3S)cc2S)cc1S.
What is the InChIKey of ethyl 2-[4-[4-[4-[4-[4-(4-tert-butyl-2-methyl-6-sulfanylphenyl)-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenoxy]acetate?
The InChIKey is YUQNTHYIHSRHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52O3S6/c1-11-52-43(51)24-53-49-30(7)16-35(22-42(49)59)47-28(5)14-33(20-40(47)57)45-26(3)12-31(18-38(45)55)44-25(2)13-32(19-37(44)54)46-27(4)15-34(21-39(46)56)48-29(6)17-36(23-41(48)58)50(8,9)10/h12-23,54-59H,11,24H2,1-10H3.
What are the key properties of ethyl 2-[4-[4-[4-[4-[4-(4-tert-butyl-2-methyl-6-sulfanylphenyl)-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenoxy]acetate?
ethyl 2-[4-[4-[4-[4-[4-(4-tert-butyl-2-methyl-6-sulfanylphenyl)-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenoxy]acetate has a molecular weight of 893.36 g/mol, XLogP of 14.84, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[4-[4-[4-(4-tert-butyl-2-methyl-6-sulfanylphenyl)-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenoxy]acetate is sourced from PubChem (CID 70797005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).