(2S)-3,4-dihydroxy-2-[(1S)-1-hydroxy-2-phenoxyethyl]-2H-furan-5-one

C12H12O6 — CID 54722126

IUPAC(2S)-3,4-dihydroxy-2-[(1S)-1-hydroxy-2-phenoxyethyl]-2H-furan-5-one
SMILESO=C1O[C@@H]([C@@H](O)COc2ccccc2)C(O)=C1O
InChIInChI=1S/C12H12O6/c13-8(6-17-7-4-2-1-3-5-7)11-9(14)10(15)12(16)18-11/h1-5,8,11,13-15H,6H2/t8-,11-/m0/s1
InChIKeyMYMZCINUHKRPGY-KWQFWETISA-N
MW252.22 g/mol
LogP0.68
Rot. Bonds4

About (2S)-3,4-dihydroxy-2-[(1S)-1-hydroxy-2-phenoxyethyl]-2H-furan-5-one

(2S)-3,4-dihydroxy-2-[(1S)-1-hydroxy-2-phenoxyethyl]-2H-furan-5-one (PubChem CID 54722126) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is (2S)-3,4-dihydroxy-2-[(1S)-1-hydroxy-2-phenoxyethyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-3,4-dihydroxy-2-[(1S)-1-hydroxy-2-phenoxyethyl]-2H-furan-5-one
PubChem CID54722126
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name(2S)-3,4-dihydroxy-2-[(1S)-1-hydroxy-2-phenoxyethyl]-2H-furan-5-one
SMILESO=C1O[C@@H]([C@@H](O)COc2ccccc2)C(O)=C1O
InChIInChI=1S/C12H12O6/c13-8(6-17-7-4-2-1-3-5-7)11-9(14)10(15)12(16)18-11/h1-5,8,11,13-15H,6H2/t8-,11-/m0/s1
InChIKeyMYMZCINUHKRPGY-KWQFWETISA-N
XLogP0.68
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,4-dihydroxy-2-[(1S)-1-hydroxy-2-phenoxyethyl]-2H-furan-5-one?
The IUPAC name of (2S)-3,4-dihydroxy-2-[(1S)-1-hydroxy-2-phenoxyethyl]-2H-furan-5-one (CID 54722126) is (2S)-3,4-dihydroxy-2-[(1S)-1-hydroxy-2-phenoxyethyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-3,4-dihydroxy-2-[(1S)-1-hydroxy-2-phenoxyethyl]-2H-furan-5-one?
The canonical SMILES for (2S)-3,4-dihydroxy-2-[(1S)-1-hydroxy-2-phenoxyethyl]-2H-furan-5-one is O=C1O[C@@H]([C@@H](O)COc2ccccc2)C(O)=C1O.
What is the InChIKey of (2S)-3,4-dihydroxy-2-[(1S)-1-hydroxy-2-phenoxyethyl]-2H-furan-5-one?
The InChIKey is MYMZCINUHKRPGY-KWQFWETISA-N. The full InChI is InChI=1S/C12H12O6/c13-8(6-17-7-4-2-1-3-5-7)11-9(14)10(15)12(16)18-11/h1-5,8,11,13-15H,6H2/t8-,11-/m0/s1.
What are the key properties of (2S)-3,4-dihydroxy-2-[(1S)-1-hydroxy-2-phenoxyethyl]-2H-furan-5-one?
(2S)-3,4-dihydroxy-2-[(1S)-1-hydroxy-2-phenoxyethyl]-2H-furan-5-one has a molecular weight of 252.22 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,4-dihydroxy-2-[(1S)-1-hydroxy-2-phenoxyethyl]-2H-furan-5-one is sourced from PubChem (CID 54722126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).