(2S)-2-[2-[(2R,5S)-4-[[(2S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethoxymethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

C23H38O18S — CID 90724898

About (2S)-2-[2-[(2R,5S)-4-[[(2S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethoxymethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

(2S)-2-[2-[(2R,5S)-4-[[(2S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethoxymethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 90724898) has the molecular formula C23H38O18S and a molecular weight of 634.61 g/mol. Its IUPAC name is (2S)-2-[2-[(2R,5S)-4-[[(2S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethoxymethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[(2R,5S)-4-[[(2S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethoxymethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 90724898
• Molecular Formula: C23H38O18S
• Molecular Weight: 634.61 g/mol
• Exact Mass: 634.18
• IUPAC Name: (2S)-2-[2-[(2R,5S)-4-[[(2S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethoxymethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: CC1O[C@@H](COCC2C(CCOC[C@@H]3OC(C(=O)O)=CC(O)C3O)[C@H](O)OC(CO)[C@H]2O)C(O)C(OS(=O)(=O)O)[C@@H]1O
• InChI: InChI=1S/C23H38O18S/c1-9-17(26)21(41-42(33,34)35)20(29)16(38-9)8-37-6-11-10(23(32)40-14(5-24)18(11)27)2-3-36-7-15-19(28)12(25)4-13(39-15)22(30)31/h4,9-12,14-21,23-29,32H,2-3,5-8H2,1H3,(H,30,31)(H,33,34,35)/t9?,10?,11?,12?,14?,15-,16-,17+,18-,19?,20?,21?,23+/m0/s1
• InChIKey: WASSOSFQPMUWAC-XNQGUTCXSA-N
• XLogP: -4.50
• TPSA: 288.66 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.61
LogP ≤ 5	-4.50
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(2R,5S)-4-[[(2S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethoxymethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (2S)-2-[2-[(2R,5S)-4-[[(2S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethoxymethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 90724898) is (2S)-2-[2-[(2R,5S)-4-[[(2S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethoxymethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for (2S)-2-[2-[(2R,5S)-4-[[(2S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethoxymethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (2S)-2-[2-[(2R,5S)-4-[[(2S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethoxymethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is CC1O[C@@H](COCC2C(CCOC[C@@H]3OC(C(=O)O)=CC(O)C3O)[C@H](O)OC(CO)[C@H]2O)C(O)C(OS(=O)(=O)O)[C@@H]1O.

What is the InChIKey of (2S)-2-[2-[(2R,5S)-4-[[(2S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethoxymethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is WASSOSFQPMUWAC-XNQGUTCXSA-N. The full InChI is InChI=1S/C23H38O18S/c1-9-17(26)21(41-42(33,34)35)20(29)16(38-9)8-37-6-11-10(23(32)40-14(5-24)18(11)27)2-3-36-7-15-19(28)12(25)4-13(39-15)22(30)31/h4,9-12,14-21,23-29,32H,2-3,5-8H2,1H3,(H,30,31)(H,33,34,35)/t9?,10?,11?,12?,14?,15-,16-,17+,18-,19?,20?,21?,23+/m0/s1.

What are the key properties of (2S)-2-[2-[(2R,5S)-4-[[(2S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethoxymethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

(2S)-2-[2-[(2R,5S)-4-[[(2S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethoxymethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 634.61 g/mol, XLogP of -4.50, 13 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(2R,5S)-4-[[(2S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethoxymethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 90724898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).