2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid;2-benzylpropanedioic acid;(2R)-4,4-dihydroxy-2-methylbutanoic acid;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioic acid;3-(3-hydroxypropylsulfanyl)propanal;(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid;bis(2-[2-(2-methoxyethoxy)ethyl-methylamino]ethanol);3-methylcyclohex-4-ene-1,2-dicarboxylic acid;nonane-1,9-diol;2-octadecylbutanedioic acid;(2R)-2-phenylbutanedioic acid;prop-1-ene;thiolane-3,4-dicarboxylic acid;heptahydrate

C132H210F16N4O56S4 — CID 159099158

About 2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid;2-benzylpropanedioic acid;(2R)-4,4-dihydroxy-2-methylbutanoic acid;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioic acid;3-(3-hydroxypropylsulfanyl)propanal;(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid;bis(2-[2-(2-methoxyethoxy)ethyl-methylamino]ethanol);3-methylcyclohex-4-ene-1,2-dicarboxylic acid;nonane-1,9-diol;2-octadecylbutanedioic acid;(2R)-2-phenylbutanedioic acid;prop-1-ene;thiolane-3,4-dicarboxylic acid;heptahydrate

2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid;2-benzylpropanedioic acid;(2R)-4,4-dihydroxy-2-methylbutanoic acid;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioic acid;3-(3-hydroxypropylsulfanyl)propanal;(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid;bis(2-[2-(2-methoxyethoxy)ethyl-methylamino]ethanol);3-methylcyclohex-4-ene-1,2-dicarboxylic acid;nonane-1,9-diol;2-octadecylbutanedioic acid;(2R)-2-phenylbutanedioic acid;prop-1-ene;thiolane-3,4-dicarboxylic acid;heptahydrate (PubChem CID 159099158) has the molecular formula C132H210F16N4O56S4 and a molecular weight of 3181.34 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid;2-benzylpropanedioic acid;(2R)-4,4-dihydroxy-2-methylbutanoic acid;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioic acid;3-(3-hydroxypropylsulfanyl)propanal;(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid;bis(2-[2-(2-methoxyethoxy)ethyl-methylamino]ethanol);3-methylcyclohex-4-ene-1,2-dicarboxylic acid;nonane-1,9-diol;2-octadecylbutanedioic acid;(2R)-2-phenylbutanedioic acid;prop-1-ene;thiolane-3,4-dicarboxylic acid;heptahydrate.

Molecular Properties

• Compound Name: 2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid;2-benzylpropanedioic acid;(2R)-4,4-dihydroxy-2-methylbutanoic acid;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioic acid;3-(3-hydroxypropylsulfanyl)propanal;(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid;bis(2-[2-(2-methoxyethoxy)ethyl-methylamino]ethanol);3-methylcyclohex-4-ene-1,2-dicarboxylic acid;nonane-1,9-diol;2-octadecylbutanedioic acid;(2R)-2-phenylbutanedioic acid;prop-1-ene;thiolane-3,4-dicarboxylic acid;heptahydrate
• PubChem CID: 159099158
• Molecular Formula: C132H210F16N4O56S4
• Molecular Weight: 3181.34 g/mol
• Exact Mass: 3179.23
• IUPAC Name: 2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid;2-benzylpropanedioic acid;(2R)-4,4-dihydroxy-2-methylbutanoic acid;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioic acid;3-(3-hydroxypropylsulfanyl)propanal;(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid;bis(2-[2-(2-methoxyethoxy)ethyl-methylamino]ethanol);3-methylcyclohex-4-ene-1,2-dicarboxylic acid;nonane-1,9-diol;2-octadecylbutanedioic acid;(2R)-2-phenylbutanedioic acid;prop-1-ene;thiolane-3,4-dicarboxylic acid;heptahydrate
• SMILES: C=CC.CC1C=CCC(C(=O)O)C1C(=O)O.CCCCCCCCCCCCCCCCCCC(CC(=O)O)C(=O)O.COCCOCCN(C)CCO.COCCOCCN(C)CCO.C[C@H](CC(O)O)C(=O)O.O.O.O.O.O.O.O.O=C(O)C(Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O.O=C(O)C1CSCC1C(=O)O.O=C(O)CSC(SCC(=O)O)c1ccc2c(c1)OCO2.O=C(O)C[C@@H](C(=O)O)c1ccccc1.O=C(O)C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O.O=CCCSCCCO.OCCCCCCCCCO
• InChI: InChI=1S/C22H42O4.C14H14N2O5.C12H12O6S2.C10H2F16O4.2C10H10O4.C9H12O4.C9H20O2.2C8H19NO3.C6H8O4S.C6H12O2S.C5H10O4.C3H6.7H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26)19-21(23)24;17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10;13-10(14)4-19-12(20-5-11(15)16)7-1-2-8-9(3-7)18-6-17-8;11-3(12,1(27)28)5(15,16)7(19,20)9(23,24)10(25,26)8(21,22)6(17,18)4(13,14)2(29)30;11-9(12)6-8(10(13)14)7-4-2-1-3-5-7;11-9(12)8(10(13)14)6-7-4-2-1-3-5-7;1-5-3-2-4-6(8(10)11)7(5)9(12)13;10-8-6-4-2-1-3-5-7-9-11;2*1-9(3-5-10)4-6-12-8-7-11-2;7-5(8)3-1-11-2-4(3)6(9)10;7-3-1-5-9-6-2-4-8;1-3(5(8)9)2-4(6)7;1-3-2;;;;;;;/h20H,2-19H2,1H3,(H,23,24)(H,25,26);1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21);1-3,12H,4-6H2,(H,13,14)(H,15,16);(H,27,28)(H,29,30);2*1-5,8H,6H2,(H,11,12)(H,13,14);2-3,5-7H,4H2,1H3,(H,10,11)(H,12,13);10-11H,1-9H2;2*10H,3-8H2,1-2H3;3-4H,1-2H2,(H,7,8)(H,9,10);3,8H,1-2,4-6H2;3-4,6-7H,2H2,1H3,(H,8,9);3H,1H2,2H3;7*1H2/t;11-;;;8-;;;;;;;;3-;;;;;;;;/m.0..1.......1......../s1
• InChIKey: RBHOIJOMRIUZSP-RBGPCKILSA-N
• XLogP: 13.69
• TPSA: 1120.03 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 38
• Rotatable Bonds: 87
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3181.34
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid;2-benzylpropanedioic acid;(2R)-4,4-dihydroxy-2-methylbutanoic acid;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioic acid;3-(3-hydroxypropylsulfanyl)propanal;(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid;bis(2-[2-(2-methoxyethoxy)ethyl-methylamino]ethanol);3-methylcyclohex-4-ene-1,2-dicarboxylic acid;nonane-1,9-diol;2-octadecylbutanedioic acid;(2R)-2-phenylbutanedioic acid;prop-1-ene;thiolane-3,4-dicarboxylic acid;heptahydrate?

The IUPAC name of 2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid;2-benzylpropanedioic acid;(2R)-4,4-dihydroxy-2-methylbutanoic acid;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioic acid;3-(3-hydroxypropylsulfanyl)propanal;(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid;bis(2-[2-(2-methoxyethoxy)ethyl-methylamino]ethanol);3-methylcyclohex-4-ene-1,2-dicarboxylic acid;nonane-1,9-diol;2-octadecylbutanedioic acid;(2R)-2-phenylbutanedioic acid;prop-1-ene;thiolane-3,4-dicarboxylic acid;heptahydrate (CID 159099158) is 2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid;2-benzylpropanedioic acid;(2R)-4,4-dihydroxy-2-methylbutanoic acid;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioic acid;3-(3-hydroxypropylsulfanyl)propanal;(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid;bis(2-[2-(2-methoxyethoxy)ethyl-methylamino]ethanol);3-methylcyclohex-4-ene-1,2-dicarboxylic acid;nonane-1,9-diol;2-octadecylbutanedioic acid;(2R)-2-phenylbutanedioic acid;prop-1-ene;thiolane-3,4-dicarboxylic acid;heptahydrate.

What is the SMILES notation for 2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid;2-benzylpropanedioic acid;(2R)-4,4-dihydroxy-2-methylbutanoic acid;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioic acid;3-(3-hydroxypropylsulfanyl)propanal;(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid;bis(2-[2-(2-methoxyethoxy)ethyl-methylamino]ethanol);3-methylcyclohex-4-ene-1,2-dicarboxylic acid;nonane-1,9-diol;2-octadecylbutanedioic acid;(2R)-2-phenylbutanedioic acid;prop-1-ene;thiolane-3,4-dicarboxylic acid;heptahydrate?

The canonical SMILES for 2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid;2-benzylpropanedioic acid;(2R)-4,4-dihydroxy-2-methylbutanoic acid;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioic acid;3-(3-hydroxypropylsulfanyl)propanal;(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid;bis(2-[2-(2-methoxyethoxy)ethyl-methylamino]ethanol);3-methylcyclohex-4-ene-1,2-dicarboxylic acid;nonane-1,9-diol;2-octadecylbutanedioic acid;(2R)-2-phenylbutanedioic acid;prop-1-ene;thiolane-3,4-dicarboxylic acid;heptahydrate is C=CC.CC1C=CCC(C(=O)O)C1C(=O)O.CCCCCCCCCCCCCCCCCCC(CC(=O)O)C(=O)O.COCCOCCN(C)CCO.COCCOCCN(C)CCO.C[C@H](CC(O)O)C(=O)O.O.O.O.O.O.O.O.O=C(O)C(Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O.O=C(O)C1CSCC1C(=O)O.O=C(O)CSC(SCC(=O)O)c1ccc2c(c1)OCO2.O=C(O)C[C@@H](C(=O)O)c1ccccc1.O=C(O)C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O.O=CCCSCCCO.OCCCCCCCCCO.

What is the InChIKey of 2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid;2-benzylpropanedioic acid;(2R)-4,4-dihydroxy-2-methylbutanoic acid;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioic acid;3-(3-hydroxypropylsulfanyl)propanal;(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid;bis(2-[2-(2-methoxyethoxy)ethyl-methylamino]ethanol);3-methylcyclohex-4-ene-1,2-dicarboxylic acid;nonane-1,9-diol;2-octadecylbutanedioic acid;(2R)-2-phenylbutanedioic acid;prop-1-ene;thiolane-3,4-dicarboxylic acid;heptahydrate?

The InChIKey is RBHOIJOMRIUZSP-RBGPCKILSA-N. The full InChI is InChI=1S/C22H42O4.C14H14N2O5.C12H12O6S2.C10H2F16O4.2C10H10O4.C9H12O4.C9H20O2.2C8H19NO3.C6H8O4S.C6H12O2S.C5H10O4.C3H6.7H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26)19-21(23)24;17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10;13-10(14)4-19-12(20-5-11(15)16)7-1-2-8-9(3-7)18-6-17-8;11-3(12,1(27)28)5(15,16)7(19,20)9(23,24)10(25,26)8(21,22)6(17,18)4(13,14)2(29)30;11-9(12)6-8(10(13)14)7-4-2-1-3-5-7;11-9(12)8(10(13)14)6-7-4-2-1-3-5-7;1-5-3-2-4-6(8(10)11)7(5)9(12)13;10-8-6-4-2-1-3-5-7-9-11;2*1-9(3-5-10)4-6-12-8-7-11-2;7-5(8)3-1-11-2-4(3)6(9)10;7-3-1-5-9-6-2-4-8;1-3(5(8)9)2-4(6)7;1-3-2;;;;;;;/h20H,2-19H2,1H3,(H,23,24)(H,25,26);1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21);1-3,12H,4-6H2,(H,13,14)(H,15,16);(H,27,28)(H,29,30);2*1-5,8H,6H2,(H,11,12)(H,13,14);2-3,5-7H,4H2,1H3,(H,10,11)(H,12,13);10-11H,1-9H2;2*10H,3-8H2,1-2H3;3-4H,1-2H2,(H,7,8)(H,9,10);3,8H,1-2,4-6H2;3-4,6-7H,2H2,1H3,(H,8,9);3H,1H2,2H3;7*1H2/t;11-;;;8-;;;;;;;;3-;;;;;;;;/m.0..1.......1......../s1.

What are the key properties of 2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid;2-benzylpropanedioic acid;(2R)-4,4-dihydroxy-2-methylbutanoic acid;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioic acid;3-(3-hydroxypropylsulfanyl)propanal;(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid;bis(2-[2-(2-methoxyethoxy)ethyl-methylamino]ethanol);3-methylcyclohex-4-ene-1,2-dicarboxylic acid;nonane-1,9-diol;2-octadecylbutanedioic acid;(2R)-2-phenylbutanedioic acid;prop-1-ene;thiolane-3,4-dicarboxylic acid;heptahydrate?

2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid;2-benzylpropanedioic acid;(2R)-4,4-dihydroxy-2-methylbutanoic acid;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioic acid;3-(3-hydroxypropylsulfanyl)propanal;(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid;bis(2-[2-(2-methoxyethoxy)ethyl-methylamino]ethanol);3-methylcyclohex-4-ene-1,2-dicarboxylic acid;nonane-1,9-diol;2-octadecylbutanedioic acid;(2R)-2-phenylbutanedioic acid;prop-1-ene;thiolane-3,4-dicarboxylic acid;heptahydrate has a molecular weight of 3181.34 g/mol, XLogP of 13.69, 87 rotatable bonds, 26 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid;2-benzylpropanedioic acid;(2R)-4,4-dihydroxy-2-methylbutanoic acid;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioic acid;3-(3-hydroxypropylsulfanyl)propanal;(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid;bis(2-[2-(2-methoxyethoxy)ethyl-methylamino]ethanol);3-methylcyclohex-4-ene-1,2-dicarboxylic acid;nonane-1,9-diol;2-octadecylbutanedioic acid;(2R)-2-phenylbutanedioic acid;prop-1-ene;thiolane-3,4-dicarboxylic acid;heptahydrate is sourced from PubChem (CID 159099158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).