[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hexadecanoyloxyethyl] hexadecanoate

C38H68O8 — CID 77373200

IUPAC[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hexadecanoyloxyethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)C1OC(=O)C(O)=C1O
InChIInChI=1S/C38H68O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(39)44-31-32(37-35(41)36(42)38(43)46-37)45-34(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,37,41-42H,3-31H2,1-2H3
InChIKeyKQZNFGJQTPAURD-UHFFFAOYSA-N
MW652.95 g/mol
LogP10.66
Rot. Bonds32

About [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hexadecanoyloxyethyl] hexadecanoate

[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hexadecanoyloxyethyl] hexadecanoate (PubChem CID 77373200) has the molecular formula C38H68O8 and a molecular weight of 652.95 g/mol. Its IUPAC name is [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hexadecanoyloxyethyl] hexadecanoate.

Molecular Properties

Compound Name[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hexadecanoyloxyethyl] hexadecanoate
PubChem CID77373200
Molecular FormulaC38H68O8
Molecular Weight652.95 g/mol
Exact Mass652.49
IUPAC Name[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hexadecanoyloxyethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)C1OC(=O)C(O)=C1O
InChIInChI=1S/C38H68O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(39)44-31-32(37-35(41)36(42)38(43)46-37)45-34(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,37,41-42H,3-31H2,1-2H3
InChIKeyKQZNFGJQTPAURD-UHFFFAOYSA-N
XLogP10.66
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 ≤ 510.66
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 [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hexadecanoyloxyethyl] hexadecanoate?
The IUPAC name of [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hexadecanoyloxyethyl] hexadecanoate (CID 77373200) is [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hexadecanoyloxyethyl] hexadecanoate.
What is the SMILES notation for [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hexadecanoyloxyethyl] hexadecanoate?
The canonical SMILES for [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hexadecanoyloxyethyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)C1OC(=O)C(O)=C1O.
What is the InChIKey of [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hexadecanoyloxyethyl] hexadecanoate?
The InChIKey is KQZNFGJQTPAURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H68O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(39)44-31-32(37-35(41)36(42)38(43)46-37)45-34(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,37,41-42H,3-31H2,1-2H3.
What are the key properties of [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hexadecanoyloxyethyl] hexadecanoate?
[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hexadecanoyloxyethyl] hexadecanoate has a molecular weight of 652.95 g/mol, XLogP of 10.66, 32 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hexadecanoyloxyethyl] hexadecanoate is sourced from PubChem (CID 77373200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).