[(2S)-2-[(2R)-4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate

C38H68O8 — CID 54722209

IUPAC[(2S)-2-[(2R)-4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(OC(=O)CCCCCCCCCCCCCCC)=C1O
InChIInChI=1S/C38H68O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(40)44-31-32(39)36-35(42)37(38(43)46-36)45-34(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,36,39,42H,3-31H2,1-2H3/t32-,36+/m0/s1
InChIKeyTUYRNAGGIJZRNM-LBHUVFDKSA-N
MW652.95 g/mol
LogP10.09
Rot. Bonds32

About [(2S)-2-[(2R)-4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate

[(2S)-2-[(2R)-4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate (PubChem CID 54722209) has the molecular formula C38H68O8 and a molecular weight of 652.95 g/mol. Its IUPAC name is [(2S)-2-[(2R)-4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate.

Molecular Properties

Compound Name[(2S)-2-[(2R)-4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate
PubChem CID54722209
Molecular FormulaC38H68O8
Molecular Weight652.95 g/mol
Exact Mass652.49
IUPAC Name[(2S)-2-[(2R)-4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(OC(=O)CCCCCCCCCCCCCCC)=C1O
InChIInChI=1S/C38H68O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(40)44-31-32(39)36-35(42)37(38(43)46-36)45-34(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,36,39,42H,3-31H2,1-2H3/t32-,36+/m0/s1
InChIKeyTUYRNAGGIJZRNM-LBHUVFDKSA-N
XLogP10.09
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.95
LogP ≤ 510.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2R)-4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate?
The IUPAC name of [(2S)-2-[(2R)-4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate (CID 54722209) is [(2S)-2-[(2R)-4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate.
What is the SMILES notation for [(2S)-2-[(2R)-4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate?
The canonical SMILES for [(2S)-2-[(2R)-4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(OC(=O)CCCCCCCCCCCCCCC)=C1O.
What is the InChIKey of [(2S)-2-[(2R)-4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate?
The InChIKey is TUYRNAGGIJZRNM-LBHUVFDKSA-N. The full InChI is InChI=1S/C38H68O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(40)44-31-32(39)36-35(42)37(38(43)46-36)45-34(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,36,39,42H,3-31H2,1-2H3/t32-,36+/m0/s1.
What are the key properties of [(2S)-2-[(2R)-4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate?
[(2S)-2-[(2R)-4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate has a molecular weight of 652.95 g/mol, XLogP of 10.09, 32 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2R)-4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate is sourced from PubChem (CID 54722209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).