(4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl methanesulfonate

C22H38O7S — CID 54718593

IUPAC(4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl methanesulfonate
SMILESCCCCCCCCCCCCCCCC(=O)C1=C(O)C(COS(C)(=O)=O)OC1=O
InChIInChI=1S/C22H38O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(23)20-21(24)19(29-22(20)25)17-28-30(2,26)27/h19,24H,3-17H2,1-2H3
InChIKeyJEBZNTXSZSEATC-UHFFFAOYSA-N
MW446.61 g/mol
LogP4.75
Rot. Bonds18

About (4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl methanesulfonate

(4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl methanesulfonate (PubChem CID 54718593) has the molecular formula C22H38O7S and a molecular weight of 446.61 g/mol. Its IUPAC name is (4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl methanesulfonate
PubChem CID54718593
Molecular FormulaC22H38O7S
Molecular Weight446.61 g/mol
Exact Mass446.23
IUPAC Name(4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl methanesulfonate
SMILESCCCCCCCCCCCCCCCC(=O)C1=C(O)C(COS(C)(=O)=O)OC1=O
InChIInChI=1S/C22H38O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(23)20-21(24)19(29-22(20)25)17-28-30(2,26)27/h19,24H,3-17H2,1-2H3
InChIKeyJEBZNTXSZSEATC-UHFFFAOYSA-N
XLogP4.75
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-3-Hexadecanoyl-4-hydroxy-5-(hydroxymethyl)furan-2(5H)-one
CID 54678922
4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one
CID 54685915
(4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl acetate
CID 70240311
4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-uran-5-one
CID 54690140
(2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-9-enoyl]-2H-furan-5-one
CID 54727410
(2R)-4-hexadecanoyl-3-hydroxy-2-methyl-2H-furan-5-one
CID 54690056
[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]methyl methanesulfonate
CID 54723512
nonyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate
CID 54727419
methyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate
CID 54727421
3-hydroxy-2-(hydroxymethyl)-4-tetradecanoyl-2H-furan-5-one
CID 23715863
Tetronic acid, 4OH-3C14H29CO deriv.
CID 23715864
2-(4-hexanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid
CID 54715093

Frequently Asked Questions

What is the IUPAC name of (4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl methanesulfonate?
The IUPAC name of (4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl methanesulfonate (CID 54718593) is (4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl methanesulfonate.
What is the SMILES notation for (4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl methanesulfonate?
The canonical SMILES for (4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl methanesulfonate is CCCCCCCCCCCCCCCC(=O)C1=C(O)C(COS(C)(=O)=O)OC1=O.
What is the InChIKey of (4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl methanesulfonate?
The InChIKey is JEBZNTXSZSEATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(23)20-21(24)19(29-22(20)25)17-28-30(2,26)27/h19,24H,3-17H2,1-2H3.
What are the key properties of (4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl methanesulfonate?
(4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl methanesulfonate has a molecular weight of 446.61 g/mol, XLogP of 4.75, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl methanesulfonate is sourced from PubChem (CID 54718593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).