(E)-4-[(E)-4-[(E)-1-carboxy-3-methyl-2-(4-methylsulfonylphenyl)-1-propan-2-yloxypent-1-en-3-yl]oxy-4-oxobut-2-enoyl]oxy-4-methyl-3-(4-methylsulfonylphenyl)-2-propan-2-yloxyhex-2-enoic acid

C38H48O14S2 — CID 11764354

IUPAC(E)-4-[(E)-4-[(E)-1-carboxy-3-methyl-2-(4-methylsulfonylphenyl)-1-propan-2-yloxypent-1-en-3-yl]oxy-4-oxobut-2-enoyl]oxy-4-methyl-3-(4-methylsulfonylphenyl)-2-propan-2-yloxyhex-2-enoic acid
SMILESCCC(C)(OC(=O)/C=C/C(=O)OC(C)(CC)/C(=C(/OC(C)C)C(=O)O)c1ccc(S(C)(=O)=O)cc1)/C(=C(/OC(C)C)C(=O)O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C38H48O14S2/c1-11-37(7,31(33(35(41)42)49-23(3)4)25-13-17-27(18-14-25)53(9,45)46)51-29(39)21-22-30(40)52-38(8,12-2)32(34(36(43)44)50-24(5)6)26-15-19-28(20-16-26)54(10,47)48/h13-24H,11-12H2,1-10H3,(H,41,42)(H,43,44)/b22-21+,33-31+,34-32+
InChIKeyBCRRPOXUTVEADU-IQTUWKOXSA-N
MW792.92 g/mol
LogP5.62
Rot. Bonds18

About (E)-4-[(E)-4-[(E)-1-carboxy-3-methyl-2-(4-methylsulfonylphenyl)-1-propan-2-yloxypent-1-en-3-yl]oxy-4-oxobut-2-enoyl]oxy-4-methyl-3-(4-methylsulfonylphenyl)-2-propan-2-yloxyhex-2-enoic acid

(E)-4-[(E)-4-[(E)-1-carboxy-3-methyl-2-(4-methylsulfonylphenyl)-1-propan-2-yloxypent-1-en-3-yl]oxy-4-oxobut-2-enoyl]oxy-4-methyl-3-(4-methylsulfonylphenyl)-2-propan-2-yloxyhex-2-enoic acid (PubChem CID 11764354) has the molecular formula C38H48O14S2 and a molecular weight of 792.92 g/mol. Its IUPAC name is (E)-4-[(E)-4-[(E)-1-carboxy-3-methyl-2-(4-methylsulfonylphenyl)-1-propan-2-yloxypent-1-en-3-yl]oxy-4-oxobut-2-enoyl]oxy-4-methyl-3-(4-methylsulfonylphenyl)-2-propan-2-yloxyhex-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(E)-4-[(E)-1-carboxy-3-methyl-2-(4-methylsulfonylphenyl)-1-propan-2-yloxypent-1-en-3-yl]oxy-4-oxobut-2-enoyl]oxy-4-methyl-3-(4-methylsulfonylphenyl)-2-propan-2-yloxyhex-2-enoic acid
PubChem CID11764354
Molecular FormulaC38H48O14S2
Molecular Weight792.92 g/mol
Exact Mass792.25
IUPAC Name(E)-4-[(E)-4-[(E)-1-carboxy-3-methyl-2-(4-methylsulfonylphenyl)-1-propan-2-yloxypent-1-en-3-yl]oxy-4-oxobut-2-enoyl]oxy-4-methyl-3-(4-methylsulfonylphenyl)-2-propan-2-yloxyhex-2-enoic acid
SMILESCCC(C)(OC(=O)/C=C/C(=O)OC(C)(CC)/C(=C(/OC(C)C)C(=O)O)c1ccc(S(C)(=O)=O)cc1)/C(=C(/OC(C)C)C(=O)O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C38H48O14S2/c1-11-37(7,31(33(35(41)42)49-23(3)4)25-13-17-27(18-14-25)53(9,45)46)51-29(39)21-22-30(40)52-38(8,12-2)32(34(36(43)44)50-24(5)6)26-15-19-28(20-16-26)54(10,47)48/h13-24H,11-12H2,1-10H3,(H,41,42)(H,43,44)/b22-21+,33-31+,34-32+
InChIKeyBCRRPOXUTVEADU-IQTUWKOXSA-N
XLogP5.62
TPSA213.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.92
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[(E)-4-[(E)-1-carboxy-3-methyl-2-(4-methylsulfonylphenyl)-1-propan-2-yloxypent-1-en-3-yl]oxy-4-oxobut-2-enoyl]oxy-4-methyl-3-(4-methylsulfonylphenyl)-2-propan-2-yloxyhex-2-enoic acid 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

[(2S)-2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate
CID 11360278
[2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-chloroacetate
CID 22114231
4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoic acid
CID 67483051
ethyl 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoate
CID 77223429
2-methyl-1-(4-methylsulfonylphenyl)propan-1-one
CID 11229875
2-methylpropyl 4-methylsulfonylbenzoate
CID 19433711
2-methyl-3-(4-methylsulfonylphenyl)but-2-enoic acid
CID 79729720
ethyl (E)-6-methyl-2-(4-methylsulfonylphenyl)hept-2-enoate
CID 67084595
ethyl 6-methyl-2-(4-methylsulfonylphenyl)hept-2-enoate
CID 67084596
4-methylsulfonylbenzoic acid;1H-pyrrole
CID 175552248
N-methyl-N-(2-methylpropyl)-4-methylsulfonylbenzamide
CID 134058555
tert-butyl 4-[(S)-(4-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carboxylate
CID 155162949

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(E)-4-[(E)-1-carboxy-3-methyl-2-(4-methylsulfonylphenyl)-1-propan-2-yloxypent-1-en-3-yl]oxy-4-oxobut-2-enoyl]oxy-4-methyl-3-(4-methylsulfonylphenyl)-2-propan-2-yloxyhex-2-enoic acid?
The IUPAC name of (E)-4-[(E)-4-[(E)-1-carboxy-3-methyl-2-(4-methylsulfonylphenyl)-1-propan-2-yloxypent-1-en-3-yl]oxy-4-oxobut-2-enoyl]oxy-4-methyl-3-(4-methylsulfonylphenyl)-2-propan-2-yloxyhex-2-enoic acid (CID 11764354) is (E)-4-[(E)-4-[(E)-1-carboxy-3-methyl-2-(4-methylsulfonylphenyl)-1-propan-2-yloxypent-1-en-3-yl]oxy-4-oxobut-2-enoyl]oxy-4-methyl-3-(4-methylsulfonylphenyl)-2-propan-2-yloxyhex-2-enoic acid.
What is the SMILES notation for (E)-4-[(E)-4-[(E)-1-carboxy-3-methyl-2-(4-methylsulfonylphenyl)-1-propan-2-yloxypent-1-en-3-yl]oxy-4-oxobut-2-enoyl]oxy-4-methyl-3-(4-methylsulfonylphenyl)-2-propan-2-yloxyhex-2-enoic acid?
The canonical SMILES for (E)-4-[(E)-4-[(E)-1-carboxy-3-methyl-2-(4-methylsulfonylphenyl)-1-propan-2-yloxypent-1-en-3-yl]oxy-4-oxobut-2-enoyl]oxy-4-methyl-3-(4-methylsulfonylphenyl)-2-propan-2-yloxyhex-2-enoic acid is CCC(C)(OC(=O)/C=C/C(=O)OC(C)(CC)/C(=C(/OC(C)C)C(=O)O)c1ccc(S(C)(=O)=O)cc1)/C(=C(/OC(C)C)C(=O)O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (E)-4-[(E)-4-[(E)-1-carboxy-3-methyl-2-(4-methylsulfonylphenyl)-1-propan-2-yloxypent-1-en-3-yl]oxy-4-oxobut-2-enoyl]oxy-4-methyl-3-(4-methylsulfonylphenyl)-2-propan-2-yloxyhex-2-enoic acid?
The InChIKey is BCRRPOXUTVEADU-IQTUWKOXSA-N. The full InChI is InChI=1S/C38H48O14S2/c1-11-37(7,31(33(35(41)42)49-23(3)4)25-13-17-27(18-14-25)53(9,45)46)51-29(39)21-22-30(40)52-38(8,12-2)32(34(36(43)44)50-24(5)6)26-15-19-28(20-16-26)54(10,47)48/h13-24H,11-12H2,1-10H3,(H,41,42)(H,43,44)/b22-21+,33-31+,34-32+.
What are the key properties of (E)-4-[(E)-4-[(E)-1-carboxy-3-methyl-2-(4-methylsulfonylphenyl)-1-propan-2-yloxypent-1-en-3-yl]oxy-4-oxobut-2-enoyl]oxy-4-methyl-3-(4-methylsulfonylphenyl)-2-propan-2-yloxyhex-2-enoic acid?
(E)-4-[(E)-4-[(E)-1-carboxy-3-methyl-2-(4-methylsulfonylphenyl)-1-propan-2-yloxypent-1-en-3-yl]oxy-4-oxobut-2-enoyl]oxy-4-methyl-3-(4-methylsulfonylphenyl)-2-propan-2-yloxyhex-2-enoic acid has a molecular weight of 792.92 g/mol, XLogP of 5.62, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(E)-4-[(E)-1-carboxy-3-methyl-2-(4-methylsulfonylphenyl)-1-propan-2-yloxypent-1-en-3-yl]oxy-4-oxobut-2-enoyl]oxy-4-methyl-3-(4-methylsulfonylphenyl)-2-propan-2-yloxyhex-2-enoic acid is sourced from PubChem (CID 11764354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).