1-(furan-2-yl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone

C12H16O7 — CID 67764538

IUPAC1-(furan-2-yl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
SMILESO=C(C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccco1
InChIInChI=1S/C12H16O7/c13-5-9-11(16)12(17)10(15)8(19-9)4-6(14)7-2-1-3-18-7/h1-3,8-13,15-17H,4-5H2/t8-,9+,10-,11+,12+/m0/s1
InChIKeyVAWGOLGWNLIJFE-RNWYCLNJSA-N
MW272.25 g/mol
LogP-1.31
Rot. Bonds4

About 1-(furan-2-yl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone

1-(furan-2-yl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone (PubChem CID 67764538) has the molecular formula C12H16O7 and a molecular weight of 272.25 g/mol. Its IUPAC name is 1-(furan-2-yl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone.

Molecular Properties

Compound Name1-(furan-2-yl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
PubChem CID67764538
Molecular FormulaC12H16O7
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Name1-(furan-2-yl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
SMILESO=C(C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccco1
InChIInChI=1S/C12H16O7/c13-5-9-11(16)12(17)10(15)8(19-9)4-6(14)7-2-1-3-18-7/h1-3,8-13,15-17H,4-5H2/t8-,9+,10-,11+,12+/m0/s1
InChIKeyVAWGOLGWNLIJFE-RNWYCLNJSA-N
XLogP-1.31
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
N-[[5-[2-(cyclopropylamino)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]furan-2-carboxamide
CID 74451422
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(furan-2-carbonyl)triazole-4-carboxamide
CID 123600049
N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]furan-2-carboxamide;dihydrochloride
CID 146118610
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol;methanol;pentan-2-one
CID 90877908
N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]furan-2-carboxamide
CID 74578465
3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopropanoic acid
CID 134163555
2-(3-aminocyclopentyl)-1-(furan-2-yl)ethanone
CID 130719938
2-phenyl-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone
CID 162660670

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone?
The IUPAC name of 1-(furan-2-yl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone (CID 67764538) is 1-(furan-2-yl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone.
What is the SMILES notation for 1-(furan-2-yl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone?
The canonical SMILES for 1-(furan-2-yl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone is O=C(C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccco1.
What is the InChIKey of 1-(furan-2-yl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone?
The InChIKey is VAWGOLGWNLIJFE-RNWYCLNJSA-N. The full InChI is InChI=1S/C12H16O7/c13-5-9-11(16)12(17)10(15)8(19-9)4-6(14)7-2-1-3-18-7/h1-3,8-13,15-17H,4-5H2/t8-,9+,10-,11+,12+/m0/s1.
What are the key properties of 1-(furan-2-yl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone?
1-(furan-2-yl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone has a molecular weight of 272.25 g/mol, XLogP of -1.31, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone is sourced from PubChem (CID 67764538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).