(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[(2R,3R,4R,5R)-4-sulfooxy-2,5-bis(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid

C12H20O29S6 — CID 11216619

About (2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[(2R,3R,4R,5R)-4-sulfooxy-2,5-bis(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid

(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[(2R,3R,4R,5R)-4-sulfooxy-2,5-bis(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid (PubChem CID 11216619) has the molecular formula C12H20O29S6 and a molecular weight of 820.67 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[(2R,3R,4R,5R)-4-sulfooxy-2,5-bis(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[(2R,3R,4R,5R)-4-sulfooxy-2,5-bis(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 11216619
• Molecular Formula: C12H20O29S6
• Molecular Weight: 820.67 g/mol
• Exact Mass: 819.84
• IUPAC Name: (2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[(2R,3R,4R,5R)-4-sulfooxy-2,5-bis(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid
• SMILES: O=C(O)[C@@H]1O[C@@H](O[C@H]2[C@H](OS(=O)(=O)O)[C@@H](COS(=O)(=O)O)O[C@@H]2COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O
• InChI: InChI=1S/C12H20O29S6/c13-11(14)9-7(39-45(24,25)26)8(40-46(27,28)29)10(41-47(30,31)32)12(37-9)36-5-3(1-33-42(15,16)17)35-4(2-34-43(18,19)20)6(5)38-44(21,22)23/h3-10,12H,1-2H2,(H,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)/t3-,4-,5-,6-,7+,8+,9-,10-,12-/m1/s1
• InChIKey: XPQYCCZZIFRWMJ-LTTQQGQDSA-N
• XLogP: -5.66
• TPSA: 446.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.67
LogP ≤ 5	-5.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[(2R,3R,4R,5R)-4-sulfooxy-2,5-bis(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[(2R,3R,4R,5R)-4-sulfooxy-2,5-bis(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid (CID 11216619) is (2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[(2R,3R,4R,5R)-4-sulfooxy-2,5-bis(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[(2R,3R,4R,5R)-4-sulfooxy-2,5-bis(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[(2R,3R,4R,5R)-4-sulfooxy-2,5-bis(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid is O=C(O)[C@@H]1O[C@@H](O[C@H]2[C@H](OS(=O)(=O)O)[C@@H](COS(=O)(=O)O)O[C@@H]2COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O.

What is the InChIKey of (2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[(2R,3R,4R,5R)-4-sulfooxy-2,5-bis(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid?

The InChIKey is XPQYCCZZIFRWMJ-LTTQQGQDSA-N. The full InChI is InChI=1S/C12H20O29S6/c13-11(14)9-7(39-45(24,25)26)8(40-46(27,28)29)10(41-47(30,31)32)12(37-9)36-5-3(1-33-42(15,16)17)35-4(2-34-43(18,19)20)6(5)38-44(21,22)23/h3-10,12H,1-2H2,(H,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)/t3-,4-,5-,6-,7+,8+,9-,10-,12-/m1/s1.

What are the key properties of (2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[(2R,3R,4R,5R)-4-sulfooxy-2,5-bis(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid?

(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[(2R,3R,4R,5R)-4-sulfooxy-2,5-bis(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid has a molecular weight of 820.67 g/mol, XLogP of -5.66, 17 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[(2R,3R,4R,5R)-4-sulfooxy-2,5-bis(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 11216619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).