[(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate

C28H48O12 — CID 160794463

About [(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate

[(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate (PubChem CID 160794463) has the molecular formula C28H48O12 and a molecular weight of 576.68 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate
• PubChem CID: 160794463
• Molecular Formula: C28H48O12
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.31
• IUPAC Name: [(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)=C1O
• InChI: InChI=1S/C28H48O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(31)37-17-18(30)25-24(35)26(27(36)39-25)40-28-23(34)22(33)21(32)19(16-29)38-28/h18-19,21-23,25,28-30,32-35H,2-17H2,1H3/t18-,19?,21+,22-,23?,25+,28+/m0/s1
• InChIKey: ODXLBNOIMNSYSD-CRXOZWOCSA-N
• XLogP: 1.88
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate?

The IUPAC name of [(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate (CID 160794463) is [(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate.

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

The canonical SMILES for [(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)=C1O.

What is the InChIKey of [(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate?

The InChIKey is ODXLBNOIMNSYSD-CRXOZWOCSA-N. The full InChI is InChI=1S/C28H48O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(31)37-17-18(30)25-24(35)26(27(36)39-25)40-28-23(34)22(33)21(32)19(16-29)38-28/h18-19,21-23,25,28-30,32-35H,2-17H2,1H3/t18-,19?,21+,22-,23?,25+,28+/m0/s1.

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

[(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate has a molecular weight of 576.68 g/mol, XLogP of 1.88, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate is sourced from PubChem (CID 160794463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).