bis[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dodecanedioate

C24H34O14 — CID 54750751

About bis[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dodecanedioate

bis[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dodecanedioate (PubChem CID 54750751) has the molecular formula C24H34O14 and a molecular weight of 546.52 g/mol. Its IUPAC name is bis[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dodecanedioate.

Molecular Properties

• Compound Name: bis[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dodecanedioate
• PubChem CID: 54750751
• Molecular Formula: C24H34O14
• Molecular Weight: 546.52 g/mol
• Exact Mass: 546.19
• IUPAC Name: bis[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dodecanedioate
• SMILES: O=C(CCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O
• InChI: InChI=1S/C24H34O14/c25-13(21-17(29)19(31)23(33)37-21)11-35-15(27)9-7-5-3-1-2-4-6-8-10-16(28)36-12-14(26)22-18(30)20(32)24(34)38-22/h13-14,21-22,25-26,29-32H,1-12H2/t13-,14-,21+,22+/m0/s1
• InChIKey: JWKHXZXIDRXHAT-HCIHMXRSSA-N
• XLogP: 1.20
• TPSA: 226.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	546.52
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dodecanedioate?

The IUPAC name of bis[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dodecanedioate (CID 54750751) is bis[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dodecanedioate.

What is the SMILES notation for bis[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dodecanedioate?

The canonical SMILES for bis[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dodecanedioate is O=C(CCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O.

What is the InChIKey of bis[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dodecanedioate?

The InChIKey is JWKHXZXIDRXHAT-HCIHMXRSSA-N. The full InChI is InChI=1S/C24H34O14/c25-13(21-17(29)19(31)23(33)37-21)11-35-15(27)9-7-5-3-1-2-4-6-8-10-16(28)36-12-14(26)22-18(30)20(32)24(34)38-22/h13-14,21-22,25-26,29-32H,1-12H2/t13-,14-,21+,22+/m0/s1.

What are the key properties of bis[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dodecanedioate?

bis[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dodecanedioate has a molecular weight of 546.52 g/mol, XLogP of 1.20, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dodecanedioate is sourced from PubChem (CID 54750751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).