[(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

C12H18O12 — CID 54744132

IUPAC[(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESO=C1O[C@H]([C@H](O)COC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=C1O
InChIInChI=1S/C12H18O12/c13-1-3(14)5(16)6(17)8(19)11(21)23-2-4(15)10-7(18)9(20)12(22)24-10/h3-6,8,10,13-20H,1-2H2/t3-,4-,5-,6+,8-,10-/m1/s1
InChIKeyYFMBVZYSAWMULS-CTTKQXOSSA-N
MW354.26 g/mol
LogP-4.42
Rot. Bonds8

About [(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

[(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (PubChem CID 54744132) has the molecular formula C12H18O12 and a molecular weight of 354.26 g/mol. Its IUPAC name is [(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.

Molecular Properties

Compound Name[(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
PubChem CID54744132
Molecular FormulaC12H18O12
Molecular Weight354.26 g/mol
Exact Mass354.08
IUPAC Name[(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESO=C1O[C@H]([C@H](O)COC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=C1O
InChIInChI=1S/C12H18O12/c13-1-3(14)5(16)6(17)8(19)11(21)23-2-4(15)10-7(18)9(20)12(22)24-10/h3-6,8,10,13-20H,1-2H2/t3-,4-,5-,6+,8-,10-/m1/s1
InChIKeyYFMBVZYSAWMULS-CTTKQXOSSA-N
XLogP-4.42
TPSA214.44 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500354.26
LogP ≤ 5-4.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze [(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate with MolForge

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Related Compounds

[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 67356932
azanium (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 54713594
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] propanoate
CID 71656699
2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 176549717
bis[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dodecanedioate
CID 54750751
CID 175868978
CID 175868978
sodium (2R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 54719295
[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] butanoate
CID 54751650
[(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-aminobenzoate
CID 67679607
[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (E)-but-2-enoate
CID 54751645
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;molecular chlorine
CID 141150592
trisodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hydride
CID 173003936

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The IUPAC name of [(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (CID 54744132) is [(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.
What is the SMILES notation for [(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The canonical SMILES for [(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is O=C1O[C@H]([C@H](O)COC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=C1O.
What is the InChIKey of [(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The InChIKey is YFMBVZYSAWMULS-CTTKQXOSSA-N. The full InChI is InChI=1S/C12H18O12/c13-1-3(14)5(16)6(17)8(19)11(21)23-2-4(15)10-7(18)9(20)12(22)24-10/h3-6,8,10,13-20H,1-2H2/t3-,4-,5-,6+,8-,10-/m1/s1.
What are the key properties of [(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
[(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate has a molecular weight of 354.26 g/mol, XLogP of -4.42, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is sourced from PubChem (CID 54744132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).