2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;prop-2-enoic acid

C9H12O8 — CID 174859483

IUPAC2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;prop-2-enoic acid
SMILESC=CC(=O)O.O=C1OC(C(O)CO)C(O)=C1O
InChIInChI=1S/C6H8O6.C3H4O2/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-2-3(4)5/h2,5,7-10H,1H2;2H,1H2,(H,4,5)
InChIKeyHJKGIPSWWFRSOI-UHFFFAOYSA-N
MW248.19 g/mol
LogP-1.15
Rot. Bonds3

About 2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;prop-2-enoic acid

2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;prop-2-enoic acid (PubChem CID 174859483) has the molecular formula C9H12O8 and a molecular weight of 248.19 g/mol. Its IUPAC name is 2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;prop-2-enoic acid.

Molecular Properties

Compound Name2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;prop-2-enoic acid
PubChem CID174859483
Molecular FormulaC9H12O8
Molecular Weight248.19 g/mol
Exact Mass248.05
IUPAC Name2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;prop-2-enoic acid
SMILESC=CC(=O)O.O=C1OC(C(O)CO)C(O)=C1O
InChIInChI=1S/C6H8O6.C3H4O2/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-2-3(4)5/h2,5,7-10H,1H2;2H,1H2,(H,4,5)
InChIKeyHJKGIPSWWFRSOI-UHFFFAOYSA-N
XLogP-1.15
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 5-1.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
azanium (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 54713594
CID 175868978
CID 175868978
sodium (2R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 54719295
(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
(2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;phosphoric acid
CID 174800617
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;sulfuric acid
CID 66675533
CID 68731933
CID 68731933
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
dibismuth;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;trisulfate
CID 173193760

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;prop-2-enoic acid?
The IUPAC name of 2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;prop-2-enoic acid (CID 174859483) is 2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;prop-2-enoic acid.
What is the SMILES notation for 2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;prop-2-enoic acid?
The canonical SMILES for 2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;prop-2-enoic acid is C=CC(=O)O.O=C1OC(C(O)CO)C(O)=C1O.
What is the InChIKey of 2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;prop-2-enoic acid?
The InChIKey is HJKGIPSWWFRSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O6.C3H4O2/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-2-3(4)5/h2,5,7-10H,1H2;2H,1H2,(H,4,5).
What are the key properties of 2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;prop-2-enoic acid?
2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;prop-2-enoic acid has a molecular weight of 248.19 g/mol, XLogP of -1.15, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;prop-2-enoic acid is sourced from PubChem (CID 174859483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).