2-[[2-[[2-carboxy-6-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4,5-dihydroxyoxan-3-yl]oxymethyl]-4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;2-[[2,5-dihydroxy-4-[(4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl)methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;2-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

C85H138O78S6 — CID 160928430

About 2-[[2-[[2-carboxy-6-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4,5-dihydroxyoxan-3-yl]oxymethyl]-4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;2-[[2,5-dihydroxy-4-[(4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl)methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;2-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

2-[[2-[[2-carboxy-6-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4,5-dihydroxyoxan-3-yl]oxymethyl]-4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;2-[[2,5-dihydroxy-4-[(4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl)methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;2-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 160928430) has the molecular formula C85H138O78S6 and a molecular weight of 2600.36 g/mol. Its IUPAC name is 2-[[2-[[2-carboxy-6-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4,5-dihydroxyoxan-3-yl]oxymethyl]-4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;2-[[2,5-dihydroxy-4-[(4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl)methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;2-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-carboxy-6-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4,5-dihydroxyoxan-3-yl]oxymethyl]-4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;2-[[2,5-dihydroxy-4-[(4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl)methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;2-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 160928430
• Molecular Formula: C85H138O78S6
• Molecular Weight: 2600.36 g/mol
• Exact Mass: 2598.52
• IUPAC Name: 2-[[2-[[2-carboxy-6-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4,5-dihydroxyoxan-3-yl]oxymethyl]-4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;2-[[2,5-dihydroxy-4-[(4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl)methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;2-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: CC1OC(COCC2C(O)C(CO)OC(O)C2COC2OC(C(=O)O)=CC(O)C2O)C(O)C(OS(=O)(=O)O)C1O.CC1OC(COCC2C(O)C(CO)OC(O)C2COC2OC(C(=O)O)C(OCC3OC(CO)C(O)C(COCC4OC(C)C(O)C(OS(=O)(=O)O)C4O)C3COC3OC(C(=O)O)=CC(O)C3O)C(O)C2O)C(O)C(OS(=O)(=O)O)C1O.CC1OC(COCC2C(O)C(COS(=O)(=O)O)OC(O)C2COC2OC(C(=O)O)=CC(O)C2O)C(OS(=O)(=O)O)C(O)C1OS(=O)(=O)O
• InChI: InChI=1S/C43H70O36S2.C21H34O24S3.C21H34O18S/c1-13-26(47)35(78-80(61,62)63)31(52)24(72-13)10-67-6-16-15(8-70-42-30(51)19(46)3-20(76-42)39(56)57)23(74-21(4-44)28(16)49)12-69-37-33(54)34(55)43(77-38(37)40(58)59)71-9-18-17(29(50)22(5-45)75-41(18)60)7-68-11-25-32(53)36(79-81(64,65)66)27(48)14(2)73-25;1-7-17(44-47(32,33)34)16(25)18(45-48(35,36)37)13(41-7)5-38-3-8-9(20(28)42-12(14(8)23)6-40-46(29,30)31)4-39-21-15(24)10(22)2-11(43-21)19(26)27;1-7-14(24)18(39-40(31,32)33)17(27)13(36-7)6-34-4-8-9(20(30)37-12(3-22)15(8)25)5-35-21-16(26)10(23)2-11(38-21)19(28)29/h3,13-19,21-38,41-55,60H,4-12H2,1-2H3,(H,56,57)(H,58,59)(H,61,62,63)(H,64,65,66);2,7-10,12-18,20-25,28H,3-6H2,1H3,(H,26,27)(H,29,30,31)(H,32,33,34)(H,35,36,37);2,7-10,12-18,20-27,30H,3-6H2,1H3,(H,28,29)(H,31,32,33)
• InChIKey: SSYCKKARJHRFJT-UHFFFAOYSA-N
• XLogP: -20.15
• TPSA: 1230.38 Ų
• H-Bond Donors: 35
• H-Bond Acceptors: 68
• Rotatable Bonds: 51
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2600.36
LogP ≤ 5	-20.15
H-Bond Donors ≤ 5	35
H-Bond Acceptors ≤ 10	68

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-carboxy-6-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4,5-dihydroxyoxan-3-yl]oxymethyl]-4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;2-[[2,5-dihydroxy-4-[(4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl)methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;2-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of 2-[[2-[[2-carboxy-6-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4,5-dihydroxyoxan-3-yl]oxymethyl]-4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;2-[[2,5-dihydroxy-4-[(4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl)methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;2-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 160928430) is 2-[[2-[[2-carboxy-6-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4,5-dihydroxyoxan-3-yl]oxymethyl]-4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;2-[[2,5-dihydroxy-4-[(4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl)methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;2-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for 2-[[2-[[2-carboxy-6-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4,5-dihydroxyoxan-3-yl]oxymethyl]-4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;2-[[2,5-dihydroxy-4-[(4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl)methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;2-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for 2-[[2-[[2-carboxy-6-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4,5-dihydroxyoxan-3-yl]oxymethyl]-4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;2-[[2,5-dihydroxy-4-[(4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl)methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;2-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is CC1OC(COCC2C(O)C(CO)OC(O)C2COC2OC(C(=O)O)=CC(O)C2O)C(O)C(OS(=O)(=O)O)C1O.CC1OC(COCC2C(O)C(CO)OC(O)C2COC2OC(C(=O)O)C(OCC3OC(CO)C(O)C(COCC4OC(C)C(O)C(OS(=O)(=O)O)C4O)C3COC3OC(C(=O)O)=CC(O)C3O)C(O)C2O)C(O)C(OS(=O)(=O)O)C1O.CC1OC(COCC2C(O)C(COS(=O)(=O)O)OC(O)C2COC2OC(C(=O)O)=CC(O)C2O)C(OS(=O)(=O)O)C(O)C1OS(=O)(=O)O.

What is the InChIKey of 2-[[2-[[2-carboxy-6-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4,5-dihydroxyoxan-3-yl]oxymethyl]-4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;2-[[2,5-dihydroxy-4-[(4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl)methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;2-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is SSYCKKARJHRFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H70O36S2.C21H34O24S3.C21H34O18S/c1-13-26(47)35(78-80(61,62)63)31(52)24(72-13)10-67-6-16-15(8-70-42-30(51)19(46)3-20(76-42)39(56)57)23(74-21(4-44)28(16)49)12-69-37-33(54)34(55)43(77-38(37)40(58)59)71-9-18-17(29(50)22(5-45)75-41(18)60)7-68-11-25-32(53)36(79-81(64,65)66)27(48)14(2)73-25;1-7-17(44-47(32,33)34)16(25)18(45-48(35,36)37)13(41-7)5-38-3-8-9(20(28)42-12(14(8)23)6-40-46(29,30)31)4-39-21-15(24)10(22)2-11(43-21)19(26)27;1-7-14(24)18(39-40(31,32)33)17(27)13(36-7)6-34-4-8-9(20(30)37-12(3-22)15(8)25)5-35-21-16(26)10(23)2-11(38-21)19(28)29/h3,13-19,21-38,41-55,60H,4-12H2,1-2H3,(H,56,57)(H,58,59)(H,61,62,63)(H,64,65,66);2,7-10,12-18,20-25,28H,3-6H2,1H3,(H,26,27)(H,29,30,31)(H,32,33,34)(H,35,36,37);2,7-10,12-18,20-27,30H,3-6H2,1H3,(H,28,29)(H,31,32,33).

What are the key properties of 2-[[2-[[2-carboxy-6-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4,5-dihydroxyoxan-3-yl]oxymethyl]-4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;2-[[2,5-dihydroxy-4-[(4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl)methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;2-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

2-[[2-[[2-carboxy-6-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4,5-dihydroxyoxan-3-yl]oxymethyl]-4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;2-[[2,5-dihydroxy-4-[(4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl)methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;2-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 2600.36 g/mol, XLogP of -20.15, 51 rotatable bonds, 35 hydrogen bond donors, and 68 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-carboxy-6-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4,5-dihydroxyoxan-3-yl]oxymethyl]-4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;2-[[2,5-dihydroxy-4-[(4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl)methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;2-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 160928430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).