(2R)-2-[(2R)-3,4-dihydroxy-2-octadecyl-5-oxofuran-2-yl]-1,2-dihydroxyethane-1,1-disulfonic acid

C24H44O12S2 — CID 139750849

About (2R)-2-[(2R)-3,4-dihydroxy-2-octadecyl-5-oxofuran-2-yl]-1,2-dihydroxyethane-1,1-disulfonic acid

(2R)-2-[(2R)-3,4-dihydroxy-2-octadecyl-5-oxofuran-2-yl]-1,2-dihydroxyethane-1,1-disulfonic acid (PubChem CID 139750849) has the molecular formula C24H44O12S2 and a molecular weight of 588.74 g/mol. Its IUPAC name is (2R)-2-[(2R)-3,4-dihydroxy-2-octadecyl-5-oxofuran-2-yl]-1,2-dihydroxyethane-1,1-disulfonic acid.

Molecular Properties

• Compound Name: (2R)-2-[(2R)-3,4-dihydroxy-2-octadecyl-5-oxofuran-2-yl]-1,2-dihydroxyethane-1,1-disulfonic acid
• PubChem CID: 139750849
• Molecular Formula: C24H44O12S2
• Molecular Weight: 588.74 g/mol
• Exact Mass: 588.23
• IUPAC Name: (2R)-2-[(2R)-3,4-dihydroxy-2-octadecyl-5-oxofuran-2-yl]-1,2-dihydroxyethane-1,1-disulfonic acid
• SMILES: CCCCCCCCCCCCCCCCCC[C@]1([C@@H](O)C(O)(S(=O)(=O)O)S(=O)(=O)O)OC(=O)C(O)=C1O
• InChI: InChI=1S/C24H44O12S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(20(26)19(25)21(27)36-23)22(28)24(29,37(30,31)32)38(33,34)35/h22,25-26,28-29H,2-18H2,1H3,(H,30,31,32)(H,33,34,35)/t22-,23+/m1/s1
• InChIKey: XXEDOMZCBWRTOF-PKTZIBPZSA-N
• XLogP: 4.04
• TPSA: 215.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.74
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 (2R)-2-[(2R)-3,4-dihydroxy-2-octadecyl-5-oxofuran-2-yl]-1,2-dihydroxyethane-1,1-disulfonic acid?

The IUPAC name of (2R)-2-[(2R)-3,4-dihydroxy-2-octadecyl-5-oxofuran-2-yl]-1,2-dihydroxyethane-1,1-disulfonic acid (CID 139750849) is (2R)-2-[(2R)-3,4-dihydroxy-2-octadecyl-5-oxofuran-2-yl]-1,2-dihydroxyethane-1,1-disulfonic acid.

What is the SMILES notation for (2R)-2-[(2R)-3,4-dihydroxy-2-octadecyl-5-oxofuran-2-yl]-1,2-dihydroxyethane-1,1-disulfonic acid?

The canonical SMILES for (2R)-2-[(2R)-3,4-dihydroxy-2-octadecyl-5-oxofuran-2-yl]-1,2-dihydroxyethane-1,1-disulfonic acid is CCCCCCCCCCCCCCCCCC[C@]1([C@@H](O)C(O)(S(=O)(=O)O)S(=O)(=O)O)OC(=O)C(O)=C1O.

What is the InChIKey of (2R)-2-[(2R)-3,4-dihydroxy-2-octadecyl-5-oxofuran-2-yl]-1,2-dihydroxyethane-1,1-disulfonic acid?

The InChIKey is XXEDOMZCBWRTOF-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H44O12S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(20(26)19(25)21(27)36-23)22(28)24(29,37(30,31)32)38(33,34)35/h22,25-26,28-29H,2-18H2,1H3,(H,30,31,32)(H,33,34,35)/t22-,23+/m1/s1.

What are the key properties of (2R)-2-[(2R)-3,4-dihydroxy-2-octadecyl-5-oxofuran-2-yl]-1,2-dihydroxyethane-1,1-disulfonic acid?

(2R)-2-[(2R)-3,4-dihydroxy-2-octadecyl-5-oxofuran-2-yl]-1,2-dihydroxyethane-1,1-disulfonic acid has a molecular weight of 588.74 g/mol, XLogP of 4.04, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2R)-3,4-dihydroxy-2-octadecyl-5-oxofuran-2-yl]-1,2-dihydroxyethane-1,1-disulfonic acid is sourced from PubChem (CID 139750849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).