2-(1,2-dihydroxyethyl)-3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one

C12H18O11 — CID 70821427

IUPAC2-(1,2-dihydroxyethyl)-3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one
SMILESO=C1OC(C(O)CO)C(O)=C1O[C@@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O
InChIInChI=1S/C12H18O11/c13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12/h3-7,9,12-19H,1-2H2/t3?,4?,5-,6?,7+,9?,12+/m1/s1
InChIKeyMLSJBGYKDYSOAE-GZALLFGVSA-N
MW338.27 g/mol
LogP-4.15
Rot. Bonds5

About 2-(1,2-dihydroxyethyl)-3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one

2-(1,2-dihydroxyethyl)-3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one (PubChem CID 70821427) has the molecular formula C12H18O11 and a molecular weight of 338.27 g/mol. Its IUPAC name is 2-(1,2-dihydroxyethyl)-3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one.

Molecular Properties

Compound Name2-(1,2-dihydroxyethyl)-3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one
PubChem CID70821427
Molecular FormulaC12H18O11
Molecular Weight338.27 g/mol
Exact Mass338.08
IUPAC Name2-(1,2-dihydroxyethyl)-3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one
SMILESO=C1OC(C(O)CO)C(O)=C1O[C@@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O
InChIInChI=1S/C12H18O11/c13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12/h3-7,9,12-19H,1-2H2/t3?,4?,5-,6?,7+,9?,12+/m1/s1
InChIKeyMLSJBGYKDYSOAE-GZALLFGVSA-N
XLogP-4.15
TPSA186.37 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500338.27
LogP ≤ 5-4.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one
CID 54713602
potassium (2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-3-olate
CID 142364364
(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
[(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate
CID 54735595
[(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate
CID 160794463
(2R)-3-butoxy-2-[(1R)-1,2-dihydroxyethyl]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one
CID 46898601
[(1S)-1-hydroxy-1-[3-hydroxy-5-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]propan-2-yl] 2-propylpentanoate
CID 54720435
[(2R,3S,4S,5R)-6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate
CID 68999439
(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 54721902
2-(1,2-dihydroxyethyl)-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-one
CID 90944426
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-pentoxy-2H-furan-5-one
CID 68591015
[(2S)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen sulfate
CID 90473291

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxyethyl)-3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one?
The IUPAC name of 2-(1,2-dihydroxyethyl)-3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one (CID 70821427) is 2-(1,2-dihydroxyethyl)-3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one.
What is the SMILES notation for 2-(1,2-dihydroxyethyl)-3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one?
The canonical SMILES for 2-(1,2-dihydroxyethyl)-3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one is O=C1OC(C(O)CO)C(O)=C1O[C@@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O.
What is the InChIKey of 2-(1,2-dihydroxyethyl)-3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one?
The InChIKey is MLSJBGYKDYSOAE-GZALLFGVSA-N. The full InChI is InChI=1S/C12H18O11/c13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12/h3-7,9,12-19H,1-2H2/t3?,4?,5-,6?,7+,9?,12+/m1/s1.
What are the key properties of 2-(1,2-dihydroxyethyl)-3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one?
2-(1,2-dihydroxyethyl)-3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one has a molecular weight of 338.27 g/mol, XLogP of -4.15, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxyethyl)-3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one is sourced from PubChem (CID 70821427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).