(2R)-3-butoxy-2-[(1R)-1,2-dihydroxyethyl]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one

C16H26O11 — CID 46898601

About (2R)-3-butoxy-2-[(1R)-1,2-dihydroxyethyl]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one

(2R)-3-butoxy-2-[(1R)-1,2-dihydroxyethyl]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one (PubChem CID 46898601) has the molecular formula C16H26O11 and a molecular weight of 394.37 g/mol. Its IUPAC name is (2R)-3-butoxy-2-[(1R)-1,2-dihydroxyethyl]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one.

Molecular Properties

• Compound Name: (2R)-3-butoxy-2-[(1R)-1,2-dihydroxyethyl]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one
• PubChem CID: 46898601
• Molecular Formula: C16H26O11
• Molecular Weight: 394.37 g/mol
• Exact Mass: 394.15
• IUPAC Name: (2R)-3-butoxy-2-[(1R)-1,2-dihydroxyethyl]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one
• SMILES: CCCCOC1=C(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)O[C@@H]1[C@H](O)CO
• InChI: InChI=1S/C16H26O11/c1-2-3-4-24-13-12(7(19)5-17)26-15(23)14(13)27-16-11(22)10(21)9(20)8(6-18)25-16/h7-12,16-22H,2-6H2,1H3/t7-,8+,9+,10-,11+,12-,16-/m1/s1
• InChIKey: ZHALPNUZZVMAPQ-RHEVVPDKSA-N
• XLogP: -2.89
• TPSA: 175.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	394.37
LogP ≤ 5	-2.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-butoxy-2-[(1R)-1,2-dihydroxyethyl]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one?

The IUPAC name of (2R)-3-butoxy-2-[(1R)-1,2-dihydroxyethyl]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one (CID 46898601) is (2R)-3-butoxy-2-[(1R)-1,2-dihydroxyethyl]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one.

What is the SMILES notation for (2R)-3-butoxy-2-[(1R)-1,2-dihydroxyethyl]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one?

The canonical SMILES for (2R)-3-butoxy-2-[(1R)-1,2-dihydroxyethyl]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one is CCCCOC1=C(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)O[C@@H]1[C@H](O)CO.

What is the InChIKey of (2R)-3-butoxy-2-[(1R)-1,2-dihydroxyethyl]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one?

The InChIKey is ZHALPNUZZVMAPQ-RHEVVPDKSA-N. The full InChI is InChI=1S/C16H26O11/c1-2-3-4-24-13-12(7(19)5-17)26-15(23)14(13)27-16-11(22)10(21)9(20)8(6-18)25-16/h7-12,16-22H,2-6H2,1H3/t7-,8+,9+,10-,11+,12-,16-/m1/s1.

What are the key properties of (2R)-3-butoxy-2-[(1R)-1,2-dihydroxyethyl]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one?

(2R)-3-butoxy-2-[(1R)-1,2-dihydroxyethyl]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one has a molecular weight of 394.37 g/mol, XLogP of -2.89, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-butoxy-2-[(1R)-1,2-dihydroxyethyl]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one is sourced from PubChem (CID 46898601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).