[(2S)-2-hydroxy-2-[(2R)-4-methoxy-3-(methoxymethoxy)-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate

C25H44O8 — CID 153326726

IUPAC[(2S)-2-hydroxy-2-[(2R)-4-methoxy-3-(methoxymethoxy)-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(OC)=C1OCOC
InChIInChI=1S/C25H44O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(27)31-18-20(26)22-23(32-19-29-2)24(30-3)25(28)33-22/h20,22,26H,4-19H2,1-3H3/t20-,22+/m0/s1
InChIKeyMPPLVIRLLLSQMF-RBBKRZOGSA-N
MW472.62 g/mol
LogP4.78
Rot. Bonds21

About [(2S)-2-hydroxy-2-[(2R)-4-methoxy-3-(methoxymethoxy)-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate

[(2S)-2-hydroxy-2-[(2R)-4-methoxy-3-(methoxymethoxy)-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate (PubChem CID 153326726) has the molecular formula C25H44O8 and a molecular weight of 472.62 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-[(2R)-4-methoxy-3-(methoxymethoxy)-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-2-[(2R)-4-methoxy-3-(methoxymethoxy)-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate
PubChem CID153326726
Molecular FormulaC25H44O8
Molecular Weight472.62 g/mol
Exact Mass472.30
IUPAC Name[(2S)-2-hydroxy-2-[(2R)-4-methoxy-3-(methoxymethoxy)-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(OC)=C1OCOC
InChIInChI=1S/C25H44O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(27)31-18-20(26)22-23(32-19-29-2)24(30-3)25(28)33-22/h20,22,26H,4-19H2,1-3H3/t20-,22+/m0/s1
InChIKeyMPPLVIRLLLSQMF-RBBKRZOGSA-N
XLogP4.78
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2S)-2-hydroxy-2-[(2R)-4-methoxy-3-(methoxymethoxy)-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate with MolForge

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Launch Full Analysis

Related Compounds

[(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-(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] hexanoate
CID 54728364
sodium (2R)-2-[(1S)-2-hexadecanoyloxy-1-hydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate
CID 140639196
[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] hexadecanoate
CID 54481359
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (E)-octadec-9-enoate
CID 54708297
[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (9E,11E)-octadeca-9,11-dienoate
CID 54686379
[2-hydroxy-2-(3-hydroxy-4,5-dioxooxolan-2-yl)ethyl] hexadecanoate
CID 146677340
8-O-[(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 1-O-methyl octanedioate
CID 177394903
bis[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dodecanedioate
CID 54750751
[(2S)-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 102178563

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-2-[(2R)-4-methoxy-3-(methoxymethoxy)-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate?
The IUPAC name of [(2S)-2-hydroxy-2-[(2R)-4-methoxy-3-(methoxymethoxy)-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate (CID 153326726) is [(2S)-2-hydroxy-2-[(2R)-4-methoxy-3-(methoxymethoxy)-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate.
What is the SMILES notation for [(2S)-2-hydroxy-2-[(2R)-4-methoxy-3-(methoxymethoxy)-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate?
The canonical SMILES for [(2S)-2-hydroxy-2-[(2R)-4-methoxy-3-(methoxymethoxy)-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(OC)=C1OCOC.
What is the InChIKey of [(2S)-2-hydroxy-2-[(2R)-4-methoxy-3-(methoxymethoxy)-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate?
The InChIKey is MPPLVIRLLLSQMF-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H44O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(27)31-18-20(26)22-23(32-19-29-2)24(30-3)25(28)33-22/h20,22,26H,4-19H2,1-3H3/t20-,22+/m0/s1.
What are the key properties of [(2S)-2-hydroxy-2-[(2R)-4-methoxy-3-(methoxymethoxy)-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate?
[(2S)-2-hydroxy-2-[(2R)-4-methoxy-3-(methoxymethoxy)-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate has a molecular weight of 472.62 g/mol, XLogP of 4.78, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-2-[(2R)-4-methoxy-3-(methoxymethoxy)-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate is sourced from PubChem (CID 153326726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).