[(1S)-2-hydroxy-1-[(2R)-4-methyl-5-oxo-3-phenylmethoxy-2H-furan-2-yl]ethyl] hexadecanoate

C30H46O6 — CID 118358919

IUPAC[(1S)-2-hydroxy-1-[(2R)-4-methyl-5-oxo-3-phenylmethoxy-2H-furan-2-yl]ethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)[C@H]1OC(=O)C(C)=C1OCc1ccccc1
InChIInChI=1S/C30H46O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-27(32)35-26(22-31)29-28(24(2)30(33)36-29)34-23-25-19-16-15-17-20-25/h15-17,19-20,26,29,31H,3-14,18,21-23H2,1-2H3/t26-,29+/m0/s1
InChIKeyFKWFYEKXHRWMOM-LITSAYRRSA-N
MW502.69 g/mol
LogP6.79
Rot. Bonds20

About [(1S)-2-hydroxy-1-[(2R)-4-methyl-5-oxo-3-phenylmethoxy-2H-furan-2-yl]ethyl] hexadecanoate

[(1S)-2-hydroxy-1-[(2R)-4-methyl-5-oxo-3-phenylmethoxy-2H-furan-2-yl]ethyl] hexadecanoate (PubChem CID 118358919) has the molecular formula C30H46O6 and a molecular weight of 502.69 g/mol. Its IUPAC name is [(1S)-2-hydroxy-1-[(2R)-4-methyl-5-oxo-3-phenylmethoxy-2H-furan-2-yl]ethyl] hexadecanoate.

Molecular Properties

Compound Name[(1S)-2-hydroxy-1-[(2R)-4-methyl-5-oxo-3-phenylmethoxy-2H-furan-2-yl]ethyl] hexadecanoate
PubChem CID118358919
Molecular FormulaC30H46O6
Molecular Weight502.69 g/mol
Exact Mass502.33
IUPAC Name[(1S)-2-hydroxy-1-[(2R)-4-methyl-5-oxo-3-phenylmethoxy-2H-furan-2-yl]ethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)[C@H]1OC(=O)C(C)=C1OCc1ccccc1
InChIInChI=1S/C30H46O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-27(32)35-26(22-31)29-28(24(2)30(33)36-29)34-23-25-19-16-15-17-20-25/h15-17,19-20,26,29,31H,3-14,18,21-23H2,1-2H3/t26-,29+/m0/s1
InChIKeyFKWFYEKXHRWMOM-LITSAYRRSA-N
XLogP6.79
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.69
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S)-2-hydroxy-1-[(2R)-4-methyl-5-oxo-3-phenylmethoxy-2H-furan-2-yl]ethyl] hexadecanoate with MolForge

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Related Compounds

2-[(2S)-2-acetyloxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid
CID 118355029
2-[(2S)-2-ethoxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid
CID 118355049
1-(4-phenylmethoxyphenyl)ethyl pentacosanoate
CID 23032602
(2-phenyl-1-phenylmethoxyethyl) nonanoate
CID 68626794
benzyl heptadecanoate
CID 522569
[(1S)-2-hydroxy-1-[(2R)-5-oxooxolan-2-yl]ethyl] tetradecanoate
CID 10522262
[2-(5-oxo-4-tetradecanoyloxy-3-tridecanoyloxy-2H-furan-2-yl)-2-tetradecanoyloxyethyl] tetradecanoate
CID 11423249
[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] octadecanoate
CID 140818590
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
[(2R)-2-[(1S)-2-hydroxy-1-tetradecanoyloxyethyl]-4,5-dioxooxolan-3-yl] tetradecanoate
CID 54230123
[1-[3,4-bis[(4-methylphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
CID 78056613
[(2R)-4-hydroxy-2-[(1S)-2-hydroxy-1-phosphonooxyethyl]-5-oxo-2H-furan-3-yl] hexadecanoate
CID 67505930

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-hydroxy-1-[(2R)-4-methyl-5-oxo-3-phenylmethoxy-2H-furan-2-yl]ethyl] hexadecanoate?
The IUPAC name of [(1S)-2-hydroxy-1-[(2R)-4-methyl-5-oxo-3-phenylmethoxy-2H-furan-2-yl]ethyl] hexadecanoate (CID 118358919) is [(1S)-2-hydroxy-1-[(2R)-4-methyl-5-oxo-3-phenylmethoxy-2H-furan-2-yl]ethyl] hexadecanoate.
What is the SMILES notation for [(1S)-2-hydroxy-1-[(2R)-4-methyl-5-oxo-3-phenylmethoxy-2H-furan-2-yl]ethyl] hexadecanoate?
The canonical SMILES for [(1S)-2-hydroxy-1-[(2R)-4-methyl-5-oxo-3-phenylmethoxy-2H-furan-2-yl]ethyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)[C@H]1OC(=O)C(C)=C1OCc1ccccc1.
What is the InChIKey of [(1S)-2-hydroxy-1-[(2R)-4-methyl-5-oxo-3-phenylmethoxy-2H-furan-2-yl]ethyl] hexadecanoate?
The InChIKey is FKWFYEKXHRWMOM-LITSAYRRSA-N. The full InChI is InChI=1S/C30H46O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-27(32)35-26(22-31)29-28(24(2)30(33)36-29)34-23-25-19-16-15-17-20-25/h15-17,19-20,26,29,31H,3-14,18,21-23H2,1-2H3/t26-,29+/m0/s1.
What are the key properties of [(1S)-2-hydroxy-1-[(2R)-4-methyl-5-oxo-3-phenylmethoxy-2H-furan-2-yl]ethyl] hexadecanoate?
[(1S)-2-hydroxy-1-[(2R)-4-methyl-5-oxo-3-phenylmethoxy-2H-furan-2-yl]ethyl] hexadecanoate has a molecular weight of 502.69 g/mol, XLogP of 6.79, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-hydroxy-1-[(2R)-4-methyl-5-oxo-3-phenylmethoxy-2H-furan-2-yl]ethyl] hexadecanoate is sourced from PubChem (CID 118358919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).