[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate;propane-1,2-diol

C25H46O9 — CID 121472747

IUPAC[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate;propane-1,2-diol
SMILESCC(O)CO.CCCCCCCCCCCCCCCC(=O)OC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C22H38O7.C3H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(25)28-21-19(26)22(27)29-20(21)17(24)16-23;1-3(5)2-4/h17,20,23-24,26H,2-16H2,1H3;3-5H,2H2,1H3/t17-,20+;/m0./s1
InChIKeyAOZUIDBOBQVPBE-YFUYRHFLSA-N
MW490.63 g/mol
LogP3.42
Rot. Bonds18

About [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate;propane-1,2-diol

[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate;propane-1,2-diol (PubChem CID 121472747) has the molecular formula C25H46O9 and a molecular weight of 490.63 g/mol. Its IUPAC name is [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate;propane-1,2-diol.

Molecular Properties

Compound Name[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate;propane-1,2-diol
PubChem CID121472747
Molecular FormulaC25H46O9
Molecular Weight490.63 g/mol
Exact Mass490.31
IUPAC Name[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate;propane-1,2-diol
SMILESCC(O)CO.CCCCCCCCCCCCCCCC(=O)OC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C22H38O7.C3H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(25)28-21-19(26)22(27)29-20(21)17(24)16-23;1-3(5)2-4/h17,20,23-24,26H,2-16H2,1H3;3-5H,2H2,1H3/t17-,20+;/m0./s1
InChIKeyAOZUIDBOBQVPBE-YFUYRHFLSA-N
XLogP3.42
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 53.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl] octadecanoate
CID 10094900
[(2R)-4-hydroxy-2-[(1S)-2-hydroxy-1-phosphonooxyethyl]-5-oxo-2H-furan-3-yl] hexadecanoate
CID 67505930
(2R)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-octadecoxy-2H-furan-5-one
CID 14016241
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-heptadecoxy-4-hydroxy-2H-furan-5-one
CID 18600174
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-docosoxy-4-hydroxy-2H-furan-5-one
CID 24953738
(2R)-3-butoxy-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-2H-furan-5-one
CID 18600208
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoic acid
CID 66645202
[(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] decanoate
CID 54720211
(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(7,8,8-trihexyloctadecan-7-yloxy)-2H-furan-5-one
CID 162349765
[(2S)-2-(4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate
CID 54675977
(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(2-hydroxy-3-tetradecoxypropoxy)-2H-furan-5-one
CID 67267617

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate;propane-1,2-diol?
The IUPAC name of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate;propane-1,2-diol (CID 121472747) is [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate;propane-1,2-diol.
What is the SMILES notation for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate;propane-1,2-diol?
The canonical SMILES for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate;propane-1,2-diol is CC(O)CO.CCCCCCCCCCCCCCCC(=O)OC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO.
What is the InChIKey of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate;propane-1,2-diol?
The InChIKey is AOZUIDBOBQVPBE-YFUYRHFLSA-N. The full InChI is InChI=1S/C22H38O7.C3H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(25)28-21-19(26)22(27)29-20(21)17(24)16-23;1-3(5)2-4/h17,20,23-24,26H,2-16H2,1H3;3-5H,2H2,1H3/t17-,20+;/m0./s1.
What are the key properties of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate;propane-1,2-diol?
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate;propane-1,2-diol has a molecular weight of 490.63 g/mol, XLogP of 3.42, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate;propane-1,2-diol is sourced from PubChem (CID 121472747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).