(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoic acid

C22H40O8 — CID 66645202

IUPAC(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
InChIInChI=1S/C16H32O2.C6H8O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;7-1-2(8)5-3(9)4(10)6(11)12-5/h2-15H2,1H3,(H,17,18);2,5,7-10H,1H2/t;2-,5+/m.0/s1
InChIKeyPBTPTBMYJPCXRQ-MGMRMFRLSA-N
MW432.55 g/mol
LogP4.14
Rot. Bonds16

About (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoic acid

(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoic acid (PubChem CID 66645202) has the molecular formula C22H40O8 and a molecular weight of 432.55 g/mol. Its IUPAC name is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoic acid
PubChem CID66645202
Molecular FormulaC22H40O8
Molecular Weight432.55 g/mol
Exact Mass432.27
IUPAC Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
InChIInChI=1S/C16H32O2.C6H8O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;7-1-2(8)5-3(9)4(10)6(11)12-5/h2-15H2,1H3,(H,17,18);2,5,7-10H,1H2/t;2-,5+/m.0/s1
InChIKeyPBTPTBMYJPCXRQ-MGMRMFRLSA-N
XLogP4.14
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(Z)-tetradec-9-enoic acid
CID 172739544
azanium (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 54713594
CID 175868978
CID 175868978
trisodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hydride
CID 173003936
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;molecular chlorine
CID 141150592
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;[(1R)-1-[(2S)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,2-dihydroxyethyl] octadecanoate
CID 178075852
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
1-aminopropan-1-ol;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 175816222
tricopper;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;diphosphate
CID 173001729
calcium;magnesium;zinc;tris(2-aminoacetic acid);tris(2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one)
CID 167659307
(2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;phosphoric acid
CID 174800617
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (E)-octadec-9-enoate
CID 54708297

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoic acid?
The IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoic acid (CID 66645202) is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoic acid.
What is the SMILES notation for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoic acid?
The canonical SMILES for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoic acid is CCCCCCCCCCCCCCCC(=O)O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.
What is the InChIKey of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoic acid?
The InChIKey is PBTPTBMYJPCXRQ-MGMRMFRLSA-N. The full InChI is InChI=1S/C16H32O2.C6H8O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;7-1-2(8)5-3(9)4(10)6(11)12-5/h2-15H2,1H3,(H,17,18);2,5,7-10H,1H2/t;2-,5+/m.0/s1.
What are the key properties of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoic acid?
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoic acid has a molecular weight of 432.55 g/mol, XLogP of 4.14, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoic acid is sourced from PubChem (CID 66645202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).