[(2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-prop-2-enoxy-2H-furan-3-yl] 2,3-dihydroxypropanoate

C12H16O9 — CID 141231126

IUPAC[(2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-prop-2-enoxy-2H-furan-3-yl] 2,3-dihydroxypropanoate
SMILESC=CCOC1=C(OC(=O)C(O)CO)[C@@H]([C@@H](O)CO)OC1=O
InChIInChI=1S/C12H16O9/c1-2-3-19-10-9(21-11(17)7(16)5-14)8(6(15)4-13)20-12(10)18/h2,6-8,13-16H,1,3-5H2/t6-,7?,8+/m0/s1
InChIKeyIHVLEJNRCGLGFL-YPVSKDHRSA-N
MW304.25 g/mol
LogP-2.42
Rot. Bonds8

About [(2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-prop-2-enoxy-2H-furan-3-yl] 2,3-dihydroxypropanoate

[(2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-prop-2-enoxy-2H-furan-3-yl] 2,3-dihydroxypropanoate (PubChem CID 141231126) has the molecular formula C12H16O9 and a molecular weight of 304.25 g/mol. Its IUPAC name is [(2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-prop-2-enoxy-2H-furan-3-yl] 2,3-dihydroxypropanoate.

Molecular Properties

Compound Name[(2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-prop-2-enoxy-2H-furan-3-yl] 2,3-dihydroxypropanoate
PubChem CID141231126
Molecular FormulaC12H16O9
Molecular Weight304.25 g/mol
Exact Mass304.08
IUPAC Name[(2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-prop-2-enoxy-2H-furan-3-yl] 2,3-dihydroxypropanoate
SMILESC=CCOC1=C(OC(=O)C(O)CO)[C@@H]([C@@H](O)CO)OC1=O
InChIInChI=1S/C12H16O9/c1-2-3-19-10-9(21-11(17)7(16)5-14)8(6(15)4-13)20-12(10)18/h2,6-8,13-16H,1,3-5H2/t6-,7?,8+/m0/s1
InChIKeyIHVLEJNRCGLGFL-YPVSKDHRSA-N
XLogP-2.42
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 5-2.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-prop-2-enoxy-2H-furan-3-yl] 2,3-dihydroxypropanoate?
The IUPAC name of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-prop-2-enoxy-2H-furan-3-yl] 2,3-dihydroxypropanoate (CID 141231126) is [(2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-prop-2-enoxy-2H-furan-3-yl] 2,3-dihydroxypropanoate.
What is the SMILES notation for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-prop-2-enoxy-2H-furan-3-yl] 2,3-dihydroxypropanoate?
The canonical SMILES for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-prop-2-enoxy-2H-furan-3-yl] 2,3-dihydroxypropanoate is C=CCOC1=C(OC(=O)C(O)CO)[C@@H]([C@@H](O)CO)OC1=O.
What is the InChIKey of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-prop-2-enoxy-2H-furan-3-yl] 2,3-dihydroxypropanoate?
The InChIKey is IHVLEJNRCGLGFL-YPVSKDHRSA-N. The full InChI is InChI=1S/C12H16O9/c1-2-3-19-10-9(21-11(17)7(16)5-14)8(6(15)4-13)20-12(10)18/h2,6-8,13-16H,1,3-5H2/t6-,7?,8+/m0/s1.
What are the key properties of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-prop-2-enoxy-2H-furan-3-yl] 2,3-dihydroxypropanoate?
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-prop-2-enoxy-2H-furan-3-yl] 2,3-dihydroxypropanoate has a molecular weight of 304.25 g/mol, XLogP of -2.42, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-prop-2-enoxy-2H-furan-3-yl] 2,3-dihydroxypropanoate is sourced from PubChem (CID 141231126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).