2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-[[(2S)-2-hydroxy-3-[2-hydroxy-3-[2-[2-hydroxy-3-(2-hydroxy-4-methylpentoxy)propoxy]-3-[4-(4-methoxyphenyl)sulfonylphenoxy]propoxy]propoxy]propoxy]methyl]oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol

C51H84O22S — CID 118602035

About 2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-[[(2S)-2-hydroxy-3-[2-hydroxy-3-[2-[2-hydroxy-3-(2-hydroxy-4-methylpentoxy)propoxy]-3-[4-(4-methoxyphenyl)sulfonylphenoxy]propoxy]propoxy]propoxy]methyl]oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol

2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-[[(2S)-2-hydroxy-3-[2-hydroxy-3-[2-[2-hydroxy-3-(2-hydroxy-4-methylpentoxy)propoxy]-3-[4-(4-methoxyphenyl)sulfonylphenoxy]propoxy]propoxy]propoxy]methyl]oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol (PubChem CID 118602035) has the molecular formula C51H84O22S and a molecular weight of 1081.28 g/mol. Its IUPAC name is 2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-[[(2S)-2-hydroxy-3-[2-hydroxy-3-[2-[2-hydroxy-3-(2-hydroxy-4-methylpentoxy)propoxy]-3-[4-(4-methoxyphenyl)sulfonylphenoxy]propoxy]propoxy]propoxy]methyl]oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol.

Molecular Properties

• Compound Name: 2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-[[(2S)-2-hydroxy-3-[2-hydroxy-3-[2-[2-hydroxy-3-(2-hydroxy-4-methylpentoxy)propoxy]-3-[4-(4-methoxyphenyl)sulfonylphenoxy]propoxy]propoxy]propoxy]methyl]oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol
• PubChem CID: 118602035
• Molecular Formula: C51H84O22S
• Molecular Weight: 1081.28 g/mol
• Exact Mass: 1080.52
• IUPAC Name: 2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-[[(2S)-2-hydroxy-3-[2-hydroxy-3-[2-[2-hydroxy-3-(2-hydroxy-4-methylpentoxy)propoxy]-3-[4-(4-methoxyphenyl)sulfonylphenoxy]propoxy]propoxy]propoxy]methyl]oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol
• SMILES: CCCC1C(CO)OC(COCC2C(COC[C@@H](O)COCC(O)COCC(COc3ccc(S(=O)(=O)c4ccc(OC)cc4)cc3)OCC(O)COCC(O)CC(C)C)OC(COCC)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C51H84O22S/c1-6-8-42-44(18-52)72-47(50(59)48(42)57)31-69-28-43-45(73-46(30-64-7-2)51(60)49(43)58)29-68-23-35(55)21-66-20-34(54)22-67-26-39(70-25-36(56)24-65-19-33(53)17-32(3)4)27-71-38-11-15-41(16-12-38)74(61,62)40-13-9-37(63-5)10-14-40/h9-16,32-36,39,42-60H,6-8,17-31H2,1-5H3/t33?,34?,35-,36?,39?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?/m0/s1
• InChIKey: RJAFFFUKQYUPIV-FUJPXECASA-N
• XLogP: -0.10
• TPSA: 317.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 37
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.28
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-[[(2S)-2-hydroxy-3-[2-hydroxy-3-[2-[2-hydroxy-3-(2-hydroxy-4-methylpentoxy)propoxy]-3-[4-(4-methoxyphenyl)sulfonylphenoxy]propoxy]propoxy]propoxy]methyl]oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol?

The IUPAC name of 2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-[[(2S)-2-hydroxy-3-[2-hydroxy-3-[2-[2-hydroxy-3-(2-hydroxy-4-methylpentoxy)propoxy]-3-[4-(4-methoxyphenyl)sulfonylphenoxy]propoxy]propoxy]propoxy]methyl]oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol (CID 118602035) is 2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-[[(2S)-2-hydroxy-3-[2-hydroxy-3-[2-[2-hydroxy-3-(2-hydroxy-4-methylpentoxy)propoxy]-3-[4-(4-methoxyphenyl)sulfonylphenoxy]propoxy]propoxy]propoxy]methyl]oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol.

What is the SMILES notation for 2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-[[(2S)-2-hydroxy-3-[2-hydroxy-3-[2-[2-hydroxy-3-(2-hydroxy-4-methylpentoxy)propoxy]-3-[4-(4-methoxyphenyl)sulfonylphenoxy]propoxy]propoxy]propoxy]methyl]oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol?

The canonical SMILES for 2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-[[(2S)-2-hydroxy-3-[2-hydroxy-3-[2-[2-hydroxy-3-(2-hydroxy-4-methylpentoxy)propoxy]-3-[4-(4-methoxyphenyl)sulfonylphenoxy]propoxy]propoxy]propoxy]methyl]oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol is CCCC1C(CO)OC(COCC2C(COC[C@@H](O)COCC(O)COCC(COc3ccc(S(=O)(=O)c4ccc(OC)cc4)cc3)OCC(O)COCC(O)CC(C)C)OC(COCC)C(O)C2O)C(O)C1O.

What is the InChIKey of 2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-[[(2S)-2-hydroxy-3-[2-hydroxy-3-[2-[2-hydroxy-3-(2-hydroxy-4-methylpentoxy)propoxy]-3-[4-(4-methoxyphenyl)sulfonylphenoxy]propoxy]propoxy]propoxy]methyl]oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol?

The InChIKey is RJAFFFUKQYUPIV-FUJPXECASA-N. The full InChI is InChI=1S/C51H84O22S/c1-6-8-42-44(18-52)72-47(50(59)48(42)57)31-69-28-43-45(73-46(30-64-7-2)51(60)49(43)58)29-68-23-35(55)21-66-20-34(54)22-67-26-39(70-25-36(56)24-65-19-33(53)17-32(3)4)27-71-38-11-15-41(16-12-38)74(61,62)40-13-9-37(63-5)10-14-40/h9-16,32-36,39,42-60H,6-8,17-31H2,1-5H3/t33?,34?,35-,36?,39?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?/m0/s1.

What are the key properties of 2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-[[(2S)-2-hydroxy-3-[2-hydroxy-3-[2-[2-hydroxy-3-(2-hydroxy-4-methylpentoxy)propoxy]-3-[4-(4-methoxyphenyl)sulfonylphenoxy]propoxy]propoxy]propoxy]methyl]oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol?

2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-[[(2S)-2-hydroxy-3-[2-hydroxy-3-[2-[2-hydroxy-3-(2-hydroxy-4-methylpentoxy)propoxy]-3-[4-(4-methoxyphenyl)sulfonylphenoxy]propoxy]propoxy]propoxy]methyl]oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol has a molecular weight of 1081.28 g/mol, XLogP of -0.10, 37 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-[[(2S)-2-hydroxy-3-[2-hydroxy-3-[2-[2-hydroxy-3-(2-hydroxy-4-methylpentoxy)propoxy]-3-[4-(4-methoxyphenyl)sulfonylphenoxy]propoxy]propoxy]propoxy]methyl]oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol is sourced from PubChem (CID 118602035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).