[1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate

C22H38O7 — CID 54676042

IUPAC[1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(CO)C1OC(=O)C(O)=C1O
InChIInChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-17(16-23)21-19(25)20(26)22(27)29-21/h17,21,23,25-26H,2-16H2,1H3
InChIKeySFAKMQQXEAWMLX-UHFFFAOYSA-N
MW414.54 g/mol
LogP4.62
Rot. Bonds17

About [1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate

[1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate (PubChem CID 54676042) has the molecular formula C22H38O7 and a molecular weight of 414.54 g/mol. Its IUPAC name is [1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate.

Molecular Properties

Compound Name[1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate
PubChem CID54676042
Molecular FormulaC22H38O7
Molecular Weight414.54 g/mol
Exact Mass414.26
IUPAC Name[1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(CO)C1OC(=O)C(O)=C1O
InChIInChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-17(16-23)21-19(25)20(26)22(27)29-21/h17,21,23,25-26H,2-16H2,1H3
InChIKeySFAKMQQXEAWMLX-UHFFFAOYSA-N
XLogP4.62
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate?
The IUPAC name of [1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate (CID 54676042) is [1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate.
What is the SMILES notation for [1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate?
The canonical SMILES for [1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(CO)C1OC(=O)C(O)=C1O.
What is the InChIKey of [1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate?
The InChIKey is SFAKMQQXEAWMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-17(16-23)21-19(25)20(26)22(27)29-21/h17,21,23,25-26H,2-16H2,1H3.
What are the key properties of [1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate?
[1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate has a molecular weight of 414.54 g/mol, XLogP of 4.62, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate is sourced from PubChem (CID 54676042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).