[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-(2,3-dihydroxypropanoyloxy)-5-oxo-2H-furan-3-yl] 2,3-dihydroxypropanoate

C12H16O12 — CID 141231104

About [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-(2,3-dihydroxypropanoyloxy)-5-oxo-2H-furan-3-yl] 2,3-dihydroxypropanoate

[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-(2,3-dihydroxypropanoyloxy)-5-oxo-2H-furan-3-yl] 2,3-dihydroxypropanoate (PubChem CID 141231104) has the molecular formula C12H16O12 and a molecular weight of 352.25 g/mol. Its IUPAC name is [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-(2,3-dihydroxypropanoyloxy)-5-oxo-2H-furan-3-yl] 2,3-dihydroxypropanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-(2,3-dihydroxypropanoyloxy)-5-oxo-2H-furan-3-yl] 2,3-dihydroxypropanoate
• PubChem CID: 141231104
• Molecular Formula: C12H16O12
• Molecular Weight: 352.25 g/mol
• Exact Mass: 352.06
• IUPAC Name: [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-(2,3-dihydroxypropanoyloxy)-5-oxo-2H-furan-3-yl] 2,3-dihydroxypropanoate
• SMILES: O=C1O[C@H]([C@@H](O)CO)C(OC(=O)C(O)CO)=C1OC(=O)C(O)CO
• InChI: InChI=1S/C12H16O12/c13-1-4(16)7-8(23-10(19)5(17)2-14)9(12(21)22-7)24-11(20)6(18)3-15/h4-7,13-18H,1-3H2/t4-,5?,6?,7+/m0/s1
• InChIKey: AFUQFLNUDNKSJT-KTSQROGYSA-N
• XLogP: -4.73
• TPSA: 200.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	352.25
LogP ≤ 5	-4.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-(2,3-dihydroxypropanoyloxy)-5-oxo-2H-furan-3-yl] 2,3-dihydroxypropanoate?

The IUPAC name of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-(2,3-dihydroxypropanoyloxy)-5-oxo-2H-furan-3-yl] 2,3-dihydroxypropanoate (CID 141231104) is [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-(2,3-dihydroxypropanoyloxy)-5-oxo-2H-furan-3-yl] 2,3-dihydroxypropanoate.

What is the SMILES notation for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-(2,3-dihydroxypropanoyloxy)-5-oxo-2H-furan-3-yl] 2,3-dihydroxypropanoate?

The canonical SMILES for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-(2,3-dihydroxypropanoyloxy)-5-oxo-2H-furan-3-yl] 2,3-dihydroxypropanoate is O=C1O[C@H]([C@@H](O)CO)C(OC(=O)C(O)CO)=C1OC(=O)C(O)CO.

What is the InChIKey of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-(2,3-dihydroxypropanoyloxy)-5-oxo-2H-furan-3-yl] 2,3-dihydroxypropanoate?

The InChIKey is AFUQFLNUDNKSJT-KTSQROGYSA-N. The full InChI is InChI=1S/C12H16O12/c13-1-4(16)7-8(23-10(19)5(17)2-14)9(12(21)22-7)24-11(20)6(18)3-15/h4-7,13-18H,1-3H2/t4-,5?,6?,7+/m0/s1.

What are the key properties of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-(2,3-dihydroxypropanoyloxy)-5-oxo-2H-furan-3-yl] 2,3-dihydroxypropanoate?

[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-(2,3-dihydroxypropanoyloxy)-5-oxo-2H-furan-3-yl] 2,3-dihydroxypropanoate has a molecular weight of 352.25 g/mol, XLogP of -4.73, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-(2,3-dihydroxypropanoyloxy)-5-oxo-2H-furan-3-yl] 2,3-dihydroxypropanoate is sourced from PubChem (CID 141231104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).