3,4-dihydroxy-6-(3-hydroxy-1-oxo-4-sulfooxybutan-2-yl)oxy-5-sulfooxyoxane-2-carboxylic acid

C10H16O16S2 — CID 118085870

About 3,4-dihydroxy-6-(3-hydroxy-1-oxo-4-sulfooxybutan-2-yl)oxy-5-sulfooxyoxane-2-carboxylic acid

3,4-dihydroxy-6-(3-hydroxy-1-oxo-4-sulfooxybutan-2-yl)oxy-5-sulfooxyoxane-2-carboxylic acid (PubChem CID 118085870) has the molecular formula C10H16O16S2 and a molecular weight of 456.36 g/mol. Its IUPAC name is 3,4-dihydroxy-6-(3-hydroxy-1-oxo-4-sulfooxybutan-2-yl)oxy-5-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3,4-dihydroxy-6-(3-hydroxy-1-oxo-4-sulfooxybutan-2-yl)oxy-5-sulfooxyoxane-2-carboxylic acid
• PubChem CID: 118085870
• Molecular Formula: C10H16O16S2
• Molecular Weight: 456.36 g/mol
• Exact Mass: 455.99
• IUPAC Name: 3,4-dihydroxy-6-(3-hydroxy-1-oxo-4-sulfooxybutan-2-yl)oxy-5-sulfooxyoxane-2-carboxylic acid
• SMILES: O=CC(OC1OC(C(=O)O)C(O)C(O)C1OS(=O)(=O)O)C(O)COS(=O)(=O)O
• InChI: InChI=1S/C10H16O16S2/c11-1-4(3(12)2-23-27(17,18)19)24-10-8(26-28(20,21)22)6(14)5(13)7(25-10)9(15)16/h1,3-8,10,12-14H,2H2,(H,15,16)(H,17,18,19)(H,20,21,22)
• InChIKey: CJOPKPSXUPSNOR-UHFFFAOYSA-N
• XLogP: -4.53
• TPSA: 260.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	456.36
LogP ≤ 5	-4.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-6-(3-hydroxy-1-oxo-4-sulfooxybutan-2-yl)oxy-5-sulfooxyoxane-2-carboxylic acid?

The IUPAC name of 3,4-dihydroxy-6-(3-hydroxy-1-oxo-4-sulfooxybutan-2-yl)oxy-5-sulfooxyoxane-2-carboxylic acid (CID 118085870) is 3,4-dihydroxy-6-(3-hydroxy-1-oxo-4-sulfooxybutan-2-yl)oxy-5-sulfooxyoxane-2-carboxylic acid.

What is the SMILES notation for 3,4-dihydroxy-6-(3-hydroxy-1-oxo-4-sulfooxybutan-2-yl)oxy-5-sulfooxyoxane-2-carboxylic acid?

The canonical SMILES for 3,4-dihydroxy-6-(3-hydroxy-1-oxo-4-sulfooxybutan-2-yl)oxy-5-sulfooxyoxane-2-carboxylic acid is O=CC(OC1OC(C(=O)O)C(O)C(O)C1OS(=O)(=O)O)C(O)COS(=O)(=O)O.

What is the InChIKey of 3,4-dihydroxy-6-(3-hydroxy-1-oxo-4-sulfooxybutan-2-yl)oxy-5-sulfooxyoxane-2-carboxylic acid?

The InChIKey is CJOPKPSXUPSNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O16S2/c11-1-4(3(12)2-23-27(17,18)19)24-10-8(26-28(20,21)22)6(14)5(13)7(25-10)9(15)16/h1,3-8,10,12-14H,2H2,(H,15,16)(H,17,18,19)(H,20,21,22).

What are the key properties of 3,4-dihydroxy-6-(3-hydroxy-1-oxo-4-sulfooxybutan-2-yl)oxy-5-sulfooxyoxane-2-carboxylic acid?

3,4-dihydroxy-6-(3-hydroxy-1-oxo-4-sulfooxybutan-2-yl)oxy-5-sulfooxyoxane-2-carboxylic acid has a molecular weight of 456.36 g/mol, XLogP of -4.53, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dihydroxy-6-(3-hydroxy-1-oxo-4-sulfooxybutan-2-yl)oxy-5-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 118085870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).