(Z)-4-[1-[4-[4-[2-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid

C42H54O10S6 — CID 147019934

IUPAC(Z)-4-[1-[4-[4-[2-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)OC(COc1c(C)cc(-c2cc(C)c(OCC(CSCCC3SCCS3)OC(=O)/C(C)=C\C(=O)O)c(C)c2)cc1C)CSCCC1SCCS1
InChIInChI=1S/C42H54O10S6/c1-25-15-31(16-26(2)39(25)49-21-33(51-41(47)29(5)19-35(43)44)23-53-9-7-37-55-11-12-56-37)32-17-27(3)40(28(4)18-32)50-22-34(52-42(48)30(6)20-36(45)46)24-54-10-8-38-57-13-14-58-38/h15-20,33-34,37-38H,7-14,21-24H2,1-6H3,(H,43,44)(H,45,46)/b29-19-,30-20-
InChIKeyAVMYBDONGOZISJ-NAZWXXJZSA-N
MW911.29 g/mol
LogP9.09
Rot. Bonds23

About (Z)-4-[1-[4-[4-[2-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid

(Z)-4-[1-[4-[4-[2-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid (PubChem CID 147019934) has the molecular formula C42H54O10S6 and a molecular weight of 911.29 g/mol. Its IUPAC name is (Z)-4-[1-[4-[4-[2-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[1-[4-[4-[2-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid
PubChem CID147019934
Molecular FormulaC42H54O10S6
Molecular Weight911.29 g/mol
Exact Mass910.20
IUPAC Name(Z)-4-[1-[4-[4-[2-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)OC(COc1c(C)cc(-c2cc(C)c(OCC(CSCCC3SCCS3)OC(=O)/C(C)=C\C(=O)O)c(C)c2)cc1C)CSCCC1SCCS1
InChIInChI=1S/C42H54O10S6/c1-25-15-31(16-26(2)39(25)49-21-33(51-41(47)29(5)19-35(43)44)23-53-9-7-37-55-11-12-56-37)32-17-27(3)40(28(4)18-32)50-22-34(52-42(48)30(6)20-36(45)46)24-54-10-8-38-57-13-14-58-38/h15-20,33-34,37-38H,7-14,21-24H2,1-6H3,(H,43,44)(H,45,46)/b29-19-,30-20-
InChIKeyAVMYBDONGOZISJ-NAZWXXJZSA-N
XLogP9.09
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.29
LogP ≤ 59.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-[1-[4-[4-[2-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[1-[4-[4-[2-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[1-[4-[4-[2-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid (CID 147019934) is (Z)-4-[1-[4-[4-[2-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[1-[4-[4-[2-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[1-[4-[4-[2-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid is C/C(=C/C(=O)O)C(=O)OC(COc1c(C)cc(-c2cc(C)c(OCC(CSCCC3SCCS3)OC(=O)/C(C)=C\C(=O)O)c(C)c2)cc1C)CSCCC1SCCS1.
What is the InChIKey of (Z)-4-[1-[4-[4-[2-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid?
The InChIKey is AVMYBDONGOZISJ-NAZWXXJZSA-N. The full InChI is InChI=1S/C42H54O10S6/c1-25-15-31(16-26(2)39(25)49-21-33(51-41(47)29(5)19-35(43)44)23-53-9-7-37-55-11-12-56-37)32-17-27(3)40(28(4)18-32)50-22-34(52-42(48)30(6)20-36(45)46)24-54-10-8-38-57-13-14-58-38/h15-20,33-34,37-38H,7-14,21-24H2,1-6H3,(H,43,44)(H,45,46)/b29-19-,30-20-.
What are the key properties of (Z)-4-[1-[4-[4-[2-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid?
(Z)-4-[1-[4-[4-[2-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid has a molecular weight of 911.29 g/mol, XLogP of 9.09, 23 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[1-[4-[4-[2-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 147019934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).