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

C28H50O11 — CID 177460180

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

(2R)-2-[(1S)-2-hexadecoxy-1-hydroxyethyl]-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one (PubChem CID 177460180) has the molecular formula C28H50O11 and a molecular weight of 562.70 g/mol. Its IUPAC name is (2R)-2-[(1S)-2-hexadecoxy-1-hydroxyethyl]-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one.

Molecular Properties

• Compound Name: (2R)-2-[(1S)-2-hexadecoxy-1-hydroxyethyl]-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one
• PubChem CID: 177460180
• Molecular Formula: C28H50O11
• Molecular Weight: 562.70 g/mol
• Exact Mass: 562.34
• IUPAC Name: (2R)-2-[(1S)-2-hexadecoxy-1-hydroxyethyl]-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one
• SMILES: CCCCCCCCCCCCCCCCOC[C@H](O)[C@H]1OC(=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1O
• InChI: InChI=1S/C28H50O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-36-18-19(30)25-24(34)26(27(35)38-25)39-28-23(33)22(32)21(31)20(17-29)37-28/h19-23,25,28-34H,2-18H2,1H3/t19-,20+,21+,22-,23+,25+,28-/m0/s1
• InChIKey: AXYPXRKBADAWAB-YZGLUPNDSA-N
• XLogP: 2.36
• TPSA: 175.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	562.70
LogP ≤ 5	2.36
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)-2-[(1S)-2-hexadecoxy-1-hydroxyethyl]-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one?

The IUPAC name of (2R)-2-[(1S)-2-hexadecoxy-1-hydroxyethyl]-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one (CID 177460180) is (2R)-2-[(1S)-2-hexadecoxy-1-hydroxyethyl]-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one.

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

The canonical SMILES for (2R)-2-[(1S)-2-hexadecoxy-1-hydroxyethyl]-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one is CCCCCCCCCCCCCCCCOC[C@H](O)[C@H]1OC(=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1O.

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

The InChIKey is AXYPXRKBADAWAB-YZGLUPNDSA-N. The full InChI is InChI=1S/C28H50O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-36-18-19(30)25-24(34)26(27(35)38-25)39-28-23(33)22(32)21(31)20(17-29)37-28/h19-23,25,28-34H,2-18H2,1H3/t19-,20+,21+,22-,23+,25+,28-/m0/s1.

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

(2R)-2-[(1S)-2-hexadecoxy-1-hydroxyethyl]-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one has a molecular weight of 562.70 g/mol, XLogP of 2.36, 21 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1S)-2-hexadecoxy-1-hydroxyethyl]-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one is sourced from PubChem (CID 177460180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).