2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-[[(2S)-2-hydroxy-3-[1-(2-hydroxy-4-methylpentoxy)-3-[1-(2-hydroxy-3-prop-2-enoxypropoxy)-3-[4-(4-methoxyphenyl)sulfonylphenoxy]propan-2-yl]oxypropan-2-yl]oxypropoxy]methyl]oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol

C54H88O22S — CID 118944453

IUPAC2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-[[(2S)-2-hydroxy-3-[1-(2-hydroxy-4-methylpentoxy)-3-[1-(2-hydroxy-3-prop-2-enoxypropoxy)-3-[4-(4-methoxyphenyl)sulfonylphenoxy]propan-2-yl]oxypropan-2-yl]oxypropoxy]methyl]oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol
SMILESC=CCOCC(O)COCC(COc1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)OCC(COCC(O)CC(C)C)OC[C@@H](O)COCC1OC(COCC)C(O)C(O)C1COCC1OC(CO)C(CCC)C(O)C1O
InChIInChI=1S/C54H88O22S/c1-7-10-45-47(21-55)75-50(53(61)51(45)59)34-71-31-46-48(76-49(33-66-9-3)54(62)52(46)60)32-70-25-38(58)26-72-41(27-68-22-36(56)20-35(4)5)30-74-42(28-69-24-37(57)23-67-19-8-2)29-73-40-13-17-44(18-14-40)77(63,64)43-15-11-39(65-6)12-16-43/h8,11-18,35-38,41-42,45-62H,2,7,9-10,19-34H2,1,3-6H3/t36?,37?,38-,41?,42?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?/m0/s1
InChIKeyJLVKJJHJQXETMO-RYEWTYCISA-N
MW1121.34 g/mol
LogP1.11
Rot. Bonds40

About 2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-[[(2S)-2-hydroxy-3-[1-(2-hydroxy-4-methylpentoxy)-3-[1-(2-hydroxy-3-prop-2-enoxypropoxy)-3-[4-(4-methoxyphenyl)sulfonylphenoxy]propan-2-yl]oxypropan-2-yl]oxypropoxy]methyl]oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol

2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-[[(2S)-2-hydroxy-3-[1-(2-hydroxy-4-methylpentoxy)-3-[1-(2-hydroxy-3-prop-2-enoxypropoxy)-3-[4-(4-methoxyphenyl)sulfonylphenoxy]propan-2-yl]oxypropan-2-yl]oxypropoxy]methyl]oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol (PubChem CID 118944453) has the molecular formula C54H88O22S and a molecular weight of 1121.34 g/mol. Its IUPAC name is 2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-[[(2S)-2-hydroxy-3-[1-(2-hydroxy-4-methylpentoxy)-3-[1-(2-hydroxy-3-prop-2-enoxypropoxy)-3-[4-(4-methoxyphenyl)sulfonylphenoxy]propan-2-yl]oxypropan-2-yl]oxypropoxy]methyl]oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol.

Molecular Properties

Compound Name2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-[[(2S)-2-hydroxy-3-[1-(2-hydroxy-4-methylpentoxy)-3-[1-(2-hydroxy-3-prop-2-enoxypropoxy)-3-[4-(4-methoxyphenyl)sulfonylphenoxy]propan-2-yl]oxypropan-2-yl]oxypropoxy]methyl]oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol
PubChem CID118944453
Molecular FormulaC54H88O22S
Molecular Weight1121.34 g/mol
Exact Mass1120.55
IUPAC Name2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-[[(2S)-2-hydroxy-3-[1-(2-hydroxy-4-methylpentoxy)-3-[1-(2-hydroxy-3-prop-2-enoxypropoxy)-3-[4-(4-methoxyphenyl)sulfonylphenoxy]propan-2-yl]oxypropan-2-yl]oxypropoxy]methyl]oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol
SMILESC=CCOCC(O)COCC(COc1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)OCC(COCC(O)CC(C)C)OC[C@@H](O)COCC1OC(COCC)C(O)C(O)C1COCC1OC(CO)C(CCC)C(O)C1O
InChIInChI=1S/C54H88O22S/c1-7-10-45-47(21-55)75-50(53(61)51(45)59)34-71-31-46-48(76-49(33-66-9-3)54(62)52(46)60)32-70-25-38(58)26-72-41(27-68-22-36(56)20-35(4)5)30-74-42(28-69-24-37(57)23-67-19-8-2)29-73-40-13-17-44(18-14-40)77(63,64)43-15-11-39(65-6)12-16-43/h8,11-18,35-38,41-42,45-62H,2,7,9-10,19-34H2,1,3-6H3/t36?,37?,38-,41?,42?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?/m0/s1
InChIKeyJLVKJJHJQXETMO-RYEWTYCISA-N
XLogP1.11
TPSA306.74 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds40
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.34
LogP ≤ 51.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-[[(2S)-2-hydroxy-3-[1-(2-hydroxy-4-methylpentoxy)-3-[1-(2-hydroxy-3-prop-2-enoxypropoxy)-3-[4-(4-methoxyphenyl)sulfonylphenoxy]propan-2-yl]oxypropan-2-yl]oxypropoxy]methyl]oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-[[(2S)-2-hydroxy-3-[1-(2-hydroxy-4-methylpentoxy)-3-[1-(2-hydroxy-3-prop-2-enoxypropoxy)-3-[4-(4-methoxyphenyl)sulfonylphenoxy]propan-2-yl]oxypropan-2-yl]oxypropoxy]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-[1-(2-hydroxy-4-methylpentoxy)-3-[1-(2-hydroxy-3-prop-2-enoxypropoxy)-3-[4-(4-methoxyphenyl)sulfonylphenoxy]propan-2-yl]oxypropan-2-yl]oxypropoxy]methyl]oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol (CID 118944453) is 2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-[[(2S)-2-hydroxy-3-[1-(2-hydroxy-4-methylpentoxy)-3-[1-(2-hydroxy-3-prop-2-enoxypropoxy)-3-[4-(4-methoxyphenyl)sulfonylphenoxy]propan-2-yl]oxypropan-2-yl]oxypropoxy]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-[1-(2-hydroxy-4-methylpentoxy)-3-[1-(2-hydroxy-3-prop-2-enoxypropoxy)-3-[4-(4-methoxyphenyl)sulfonylphenoxy]propan-2-yl]oxypropan-2-yl]oxypropoxy]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-[1-(2-hydroxy-4-methylpentoxy)-3-[1-(2-hydroxy-3-prop-2-enoxypropoxy)-3-[4-(4-methoxyphenyl)sulfonylphenoxy]propan-2-yl]oxypropan-2-yl]oxypropoxy]methyl]oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol is C=CCOCC(O)COCC(COc1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)OCC(COCC(O)CC(C)C)OC[C@@H](O)COCC1OC(COCC)C(O)C(O)C1COCC1OC(CO)C(CCC)C(O)C1O.
What is the InChIKey of 2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-[[(2S)-2-hydroxy-3-[1-(2-hydroxy-4-methylpentoxy)-3-[1-(2-hydroxy-3-prop-2-enoxypropoxy)-3-[4-(4-methoxyphenyl)sulfonylphenoxy]propan-2-yl]oxypropan-2-yl]oxypropoxy]methyl]oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol?
The InChIKey is JLVKJJHJQXETMO-RYEWTYCISA-N. The full InChI is InChI=1S/C54H88O22S/c1-7-10-45-47(21-55)75-50(53(61)51(45)59)34-71-31-46-48(76-49(33-66-9-3)54(62)52(46)60)32-70-25-38(58)26-72-41(27-68-22-36(56)20-35(4)5)30-74-42(28-69-24-37(57)23-67-19-8-2)29-73-40-13-17-44(18-14-40)77(63,64)43-15-11-39(65-6)12-16-43/h8,11-18,35-38,41-42,45-62H,2,7,9-10,19-34H2,1,3-6H3/t36?,37?,38-,41?,42?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?/m0/s1.
What are the key properties of 2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-[[(2S)-2-hydroxy-3-[1-(2-hydroxy-4-methylpentoxy)-3-[1-(2-hydroxy-3-prop-2-enoxypropoxy)-3-[4-(4-methoxyphenyl)sulfonylphenoxy]propan-2-yl]oxypropan-2-yl]oxypropoxy]methyl]oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol?
2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-[[(2S)-2-hydroxy-3-[1-(2-hydroxy-4-methylpentoxy)-3-[1-(2-hydroxy-3-prop-2-enoxypropoxy)-3-[4-(4-methoxyphenyl)sulfonylphenoxy]propan-2-yl]oxypropan-2-yl]oxypropoxy]methyl]oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol has a molecular weight of 1121.34 g/mol, XLogP of 1.11, 40 rotatable bonds, 8 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-[1-(2-hydroxy-4-methylpentoxy)-3-[1-(2-hydroxy-3-prop-2-enoxypropoxy)-3-[4-(4-methoxyphenyl)sulfonylphenoxy]propan-2-yl]oxypropan-2-yl]oxypropoxy]methyl]oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol is sourced from PubChem (CID 118944453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).