4-O-[3-[[2,5-bis[(4-methoxy-4-oxobutanoyl)oxy]-3,4,6-trimethylphenyl]trisulfanyl]-4-(4-methoxy-4-oxobutanoyl)oxy-2,5,6-trimethylphenyl] 1-O-methyl butanedioate

C38H46O16S3 — CID 88621935

IUPAC4-O-[3-[[2,5-bis[(4-methoxy-4-oxobutanoyl)oxy]-3,4,6-trimethylphenyl]trisulfanyl]-4-(4-methoxy-4-oxobutanoyl)oxy-2,5,6-trimethylphenyl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)Oc1c(C)c(C)c(OC(=O)CCC(=O)OC)c(SSSc2c(C)c(OC(=O)CCC(=O)OC)c(C)c(C)c2OC(=O)CCC(=O)OC)c1C
InChIInChI=1S/C38H46O16S3/c1-19-21(3)35(53-31(45)17-13-27(41)49-9)37(23(5)33(19)51-29(43)15-11-25(39)47-7)55-57-56-38-24(6)34(52-30(44)16-12-26(40)48-8)20(2)22(4)36(38)54-32(46)18-14-28(42)50-10/h11-18H2,1-10H3
InChIKeyLKNGVNXATWTWMH-UHFFFAOYSA-N
MW854.97 g/mol
LogP6.42
Rot. Bonds20

About 4-O-[3-[[2,5-bis[(4-methoxy-4-oxobutanoyl)oxy]-3,4,6-trimethylphenyl]trisulfanyl]-4-(4-methoxy-4-oxobutanoyl)oxy-2,5,6-trimethylphenyl] 1-O-methyl butanedioate

4-O-[3-[[2,5-bis[(4-methoxy-4-oxobutanoyl)oxy]-3,4,6-trimethylphenyl]trisulfanyl]-4-(4-methoxy-4-oxobutanoyl)oxy-2,5,6-trimethylphenyl] 1-O-methyl butanedioate (PubChem CID 88621935) has the molecular formula C38H46O16S3 and a molecular weight of 854.97 g/mol. Its IUPAC name is 4-O-[3-[[2,5-bis[(4-methoxy-4-oxobutanoyl)oxy]-3,4,6-trimethylphenyl]trisulfanyl]-4-(4-methoxy-4-oxobutanoyl)oxy-2,5,6-trimethylphenyl] 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-[3-[[2,5-bis[(4-methoxy-4-oxobutanoyl)oxy]-3,4,6-trimethylphenyl]trisulfanyl]-4-(4-methoxy-4-oxobutanoyl)oxy-2,5,6-trimethylphenyl] 1-O-methyl butanedioate
PubChem CID88621935
Molecular FormulaC38H46O16S3
Molecular Weight854.97 g/mol
Exact Mass854.19
IUPAC Name4-O-[3-[[2,5-bis[(4-methoxy-4-oxobutanoyl)oxy]-3,4,6-trimethylphenyl]trisulfanyl]-4-(4-methoxy-4-oxobutanoyl)oxy-2,5,6-trimethylphenyl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)Oc1c(C)c(C)c(OC(=O)CCC(=O)OC)c(SSSc2c(C)c(OC(=O)CCC(=O)OC)c(C)c(C)c2OC(=O)CCC(=O)OC)c1C
InChIInChI=1S/C38H46O16S3/c1-19-21(3)35(53-31(45)17-13-27(41)49-9)37(23(5)33(19)51-29(43)15-11-25(39)47-7)55-57-56-38-24(6)34(52-30(44)16-12-26(40)48-8)20(2)22(4)36(38)54-32(46)18-14-28(42)50-10/h11-18H2,1-10H3
InChIKeyLKNGVNXATWTWMH-UHFFFAOYSA-N
XLogP6.42
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.97
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-O-[3-[[2,5-bis[(4-methoxy-4-oxobutanoyl)oxy]-3,4,6-trimethylphenyl]trisulfanyl]-4-(4-methoxy-4-oxobutanoyl)oxy-2,5,6-trimethylphenyl] 1-O-methyl butanedioate with MolForge

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

Launch Full Analysis

Related Compounds

4-O-[2-(4-methoxy-4-oxobutanoyl)oxy-3,5,6-trimethyl-4-(2,3,6-trimethylphenyl)sulfanylphenyl] 1-O-methyl butanedioate
CID 173394143
[4-acetyloxy-3-[(2,5-diacetyloxy-3,4,6-trimethylphenyl)disulfanyl]-2,5,6-trimethylphenyl] acetate
CID 88621942
4-O-ethyl 1-O-methyl butanedioate
CID 522068
methyl 3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)propanoate
CID 59881578
4-O-(2,3-dimethylphenyl) 1-O-methyl butanedioate
CID 94263255
methyl butanoate;tetrahydrochloride
CID 173289582
chromium;methyl butanoate
CID 174781983
methyl 5-(2-methoxy-3,4-dimethylphenyl)-4-oxopentanoate
CID 103434268
methyl 4-oxopentanoate;propan-2-one
CID 102601184
4-methoxy-4-oxobutanoate
CID 6930703
methane;methyl 4-oxopentanoate
CID 157451764
methyl 3-[(3-methoxy-3-oxopropyl)-methylarsanyl]propanoate
CID 13124175

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-[[2,5-bis[(4-methoxy-4-oxobutanoyl)oxy]-3,4,6-trimethylphenyl]trisulfanyl]-4-(4-methoxy-4-oxobutanoyl)oxy-2,5,6-trimethylphenyl] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[3-[[2,5-bis[(4-methoxy-4-oxobutanoyl)oxy]-3,4,6-trimethylphenyl]trisulfanyl]-4-(4-methoxy-4-oxobutanoyl)oxy-2,5,6-trimethylphenyl] 1-O-methyl butanedioate (CID 88621935) is 4-O-[3-[[2,5-bis[(4-methoxy-4-oxobutanoyl)oxy]-3,4,6-trimethylphenyl]trisulfanyl]-4-(4-methoxy-4-oxobutanoyl)oxy-2,5,6-trimethylphenyl] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[3-[[2,5-bis[(4-methoxy-4-oxobutanoyl)oxy]-3,4,6-trimethylphenyl]trisulfanyl]-4-(4-methoxy-4-oxobutanoyl)oxy-2,5,6-trimethylphenyl] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[3-[[2,5-bis[(4-methoxy-4-oxobutanoyl)oxy]-3,4,6-trimethylphenyl]trisulfanyl]-4-(4-methoxy-4-oxobutanoyl)oxy-2,5,6-trimethylphenyl] 1-O-methyl butanedioate is COC(=O)CCC(=O)Oc1c(C)c(C)c(OC(=O)CCC(=O)OC)c(SSSc2c(C)c(OC(=O)CCC(=O)OC)c(C)c(C)c2OC(=O)CCC(=O)OC)c1C.
What is the InChIKey of 4-O-[3-[[2,5-bis[(4-methoxy-4-oxobutanoyl)oxy]-3,4,6-trimethylphenyl]trisulfanyl]-4-(4-methoxy-4-oxobutanoyl)oxy-2,5,6-trimethylphenyl] 1-O-methyl butanedioate?
The InChIKey is LKNGVNXATWTWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46O16S3/c1-19-21(3)35(53-31(45)17-13-27(41)49-9)37(23(5)33(19)51-29(43)15-11-25(39)47-7)55-57-56-38-24(6)34(52-30(44)16-12-26(40)48-8)20(2)22(4)36(38)54-32(46)18-14-28(42)50-10/h11-18H2,1-10H3.
What are the key properties of 4-O-[3-[[2,5-bis[(4-methoxy-4-oxobutanoyl)oxy]-3,4,6-trimethylphenyl]trisulfanyl]-4-(4-methoxy-4-oxobutanoyl)oxy-2,5,6-trimethylphenyl] 1-O-methyl butanedioate?
4-O-[3-[[2,5-bis[(4-methoxy-4-oxobutanoyl)oxy]-3,4,6-trimethylphenyl]trisulfanyl]-4-(4-methoxy-4-oxobutanoyl)oxy-2,5,6-trimethylphenyl] 1-O-methyl butanedioate has a molecular weight of 854.97 g/mol, XLogP of 6.42, 20 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-[[2,5-bis[(4-methoxy-4-oxobutanoyl)oxy]-3,4,6-trimethylphenyl]trisulfanyl]-4-(4-methoxy-4-oxobutanoyl)oxy-2,5,6-trimethylphenyl] 1-O-methyl butanedioate is sourced from PubChem (CID 88621935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).