[(2R)-2-[(1S)-2-hexadecoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate

C26H49O10P — CID 178181861

IUPAC[(2R)-2-[(1S)-2-hexadecoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOC[C@H](O)[C@H]1OC(=O)C(OP(=O)(O)O)=C1OCC(C)(C)O
InChIInChI=1S/C26H49O10P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33-19-21(27)22-23(34-20-26(2,3)29)24(25(28)35-22)36-37(30,31)32/h21-22,27,29H,4-20H2,1-3H3,(H2,30,31,32)/t21-,22+/m0/s1
InChIKeyWUUSTKPUPYEWBY-FCHUYYIVSA-N
MW552.64 g/mol
LogP4.88
Rot. Bonds23

About [(2R)-2-[(1S)-2-hexadecoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate

[(2R)-2-[(1S)-2-hexadecoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate (PubChem CID 178181861) has the molecular formula C26H49O10P and a molecular weight of 552.64 g/mol. Its IUPAC name is [(2R)-2-[(1S)-2-hexadecoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-[(1S)-2-hexadecoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate
PubChem CID178181861
Molecular FormulaC26H49O10P
Molecular Weight552.64 g/mol
Exact Mass552.31
IUPAC Name[(2R)-2-[(1S)-2-hexadecoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOC[C@H](O)[C@H]1OC(=O)C(OP(=O)(O)O)=C1OCC(C)(C)O
InChIInChI=1S/C26H49O10P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33-19-21(27)22-23(34-20-26(2,3)29)24(25(28)35-22)36-37(30,31)32/h21-22,27,29H,4-20H2,1-3H3,(H2,30,31,32)/t21-,22+/m0/s1
InChIKeyWUUSTKPUPYEWBY-FCHUYYIVSA-N
XLogP4.88
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.64
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-[(1S)-2-butoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate
CID 178181870
[(2R)-3-(2-hydroxy-2-methylpropoxy)-2-[(1S)-1-hydroxy-2-oct-1-enoxyethyl]-5-oxo-2H-furan-4-yl] dihydrogen phosphate
CID 178181872
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-3-octoxypropoxy)-4-octoxy-2H-furan-5-one
CID 67267014
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxybutoxy)-4-(2-hydroxy-2-methylpropoxy)-2H-furan-5-one
CID 171636497
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-4-prop-2-enoxy-2H-furan-5-one
CID 168860286
(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(2-hydroxy-3-tetradecoxypropoxy)-2H-furan-5-one
CID 67267617
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2,3-dihydroxypropoxy)-4-heptoxy-2H-furan-5-one
CID 140562720
(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R)-2,3-dihydroxypropoxy]-3-octoxy-2H-furan-5-one
CID 171063088
(2R)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-octadecoxy-2H-furan-5-one
CID 14016241
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-docosoxy-4-hydroxy-2H-furan-5-one
CID 24953738
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-heptadecoxy-4-hydroxy-2H-furan-5-one
CID 18600174
(2R)-2-[(1S)-2-hexadecoxy-1-hydroxyethyl]-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one
CID 177460180

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S)-2-hexadecoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-[(1S)-2-hexadecoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate (CID 178181861) is [(2R)-2-[(1S)-2-hexadecoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-[(1S)-2-hexadecoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-[(1S)-2-hexadecoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate is CCCCCCCCCCCCCCCCOC[C@H](O)[C@H]1OC(=O)C(OP(=O)(O)O)=C1OCC(C)(C)O.
What is the InChIKey of [(2R)-2-[(1S)-2-hexadecoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate?
The InChIKey is WUUSTKPUPYEWBY-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H49O10P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33-19-21(27)22-23(34-20-26(2,3)29)24(25(28)35-22)36-37(30,31)32/h21-22,27,29H,4-20H2,1-3H3,(H2,30,31,32)/t21-,22+/m0/s1.
What are the key properties of [(2R)-2-[(1S)-2-hexadecoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate?
[(2R)-2-[(1S)-2-hexadecoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate has a molecular weight of 552.64 g/mol, XLogP of 4.88, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1S)-2-hexadecoxy-1-hydroxyethyl]-3-(2-hydroxy-2-methylpropoxy)-5-oxo-2H-furan-4-yl] dihydrogen phosphate is sourced from PubChem (CID 178181861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).