sodium (2R)-2-[(1S)-2-hexadecanoyloxy-1-hydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate

C22H37NaO7 — CID 140639196

IUPACsodium (2R)-2-[(1S)-2-hexadecanoyloxy-1-hydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1[O-].[Na+]
InChIInChI=1S/C22H38O7.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21;/h17,21,23,25-26H,2-16H2,1H3;/q;+1/p-1/t17-,21+;/m0./s1
InChIKeyPKVAGIKZSMGXBR-CQVJSGDESA-M
MW436.52 g/mol
LogP0.43
Rot. Bonds17

About sodium (2R)-2-[(1S)-2-hexadecanoyloxy-1-hydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate

sodium (2R)-2-[(1S)-2-hexadecanoyloxy-1-hydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate (PubChem CID 140639196) has the molecular formula C22H37NaO7 and a molecular weight of 436.52 g/mol. Its IUPAC name is sodium (2R)-2-[(1S)-2-hexadecanoyloxy-1-hydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate.

Molecular Properties

Compound Namesodium (2R)-2-[(1S)-2-hexadecanoyloxy-1-hydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate
PubChem CID140639196
Molecular FormulaC22H37NaO7
Molecular Weight436.52 g/mol
Exact Mass436.24
IUPAC Namesodium (2R)-2-[(1S)-2-hexadecanoyloxy-1-hydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1[O-].[Na+]
InChIInChI=1S/C22H38O7.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21;/h17,21,23,25-26H,2-16H2,1H3;/q;+1/p-1/t17-,21+;/m0./s1
InChIKeyPKVAGIKZSMGXBR-CQVJSGDESA-M
XLogP0.43
TPSA116.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate
CID 68752809
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] decanoate
CID 54720211
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] octadecanoate
CID 54725318
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexanoate
CID 54728364
[(2S)-2-(4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate
CID 54675977
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (E)-octadec-9-enoate
CID 54708297
bis[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dodecanedioate
CID 54750751
[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (9E,11E)-octadeca-9,11-dienoate
CID 54686379
8-O-[(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 1-O-methyl octanedioate
CID 177394903
[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] butanoate
CID 54751650
[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] hexadecanoate
CID 54481359
[(2S)-2-hydroxy-2-[(2R)-4-methoxy-3-(methoxymethoxy)-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate
CID 153326726

Frequently Asked Questions

What is the IUPAC name of sodium (2R)-2-[(1S)-2-hexadecanoyloxy-1-hydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate?
The IUPAC name of sodium (2R)-2-[(1S)-2-hexadecanoyloxy-1-hydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate (CID 140639196) is sodium (2R)-2-[(1S)-2-hexadecanoyloxy-1-hydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate.
What is the SMILES notation for sodium (2R)-2-[(1S)-2-hexadecanoyloxy-1-hydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate?
The canonical SMILES for sodium (2R)-2-[(1S)-2-hexadecanoyloxy-1-hydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate is CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1[O-].[Na+].
What is the InChIKey of sodium (2R)-2-[(1S)-2-hexadecanoyloxy-1-hydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate?
The InChIKey is PKVAGIKZSMGXBR-CQVJSGDESA-M. The full InChI is InChI=1S/C22H38O7.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21;/h17,21,23,25-26H,2-16H2,1H3;/q;+1/p-1/t17-,21+;/m0./s1.
What are the key properties of sodium (2R)-2-[(1S)-2-hexadecanoyloxy-1-hydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate?
sodium (2R)-2-[(1S)-2-hexadecanoyloxy-1-hydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate has a molecular weight of 436.52 g/mol, XLogP of 0.43, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R)-2-[(1S)-2-hexadecanoyloxy-1-hydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate is sourced from PubChem (CID 140639196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).