3-hydroxy-2-(1-hydroxy-2-phenylsulfanylethyl)-4-methoxy-2H-furan-5-one

C13H14O5S — CID 54735788

IUPAC3-hydroxy-2-(1-hydroxy-2-phenylsulfanylethyl)-4-methoxy-2H-furan-5-one
SMILESCOC1=C(O)C(C(O)CSc2ccccc2)OC1=O
InChIInChI=1S/C13H14O5S/c1-17-12-10(15)11(18-13(12)16)9(14)7-19-8-5-3-2-4-6-8/h2-6,9,11,14-15H,7H2,1H3
InChIKeyIKEZZQQZTWZOAE-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.48
Rot. Bonds5

About 3-hydroxy-2-(1-hydroxy-2-phenylsulfanylethyl)-4-methoxy-2H-furan-5-one

3-hydroxy-2-(1-hydroxy-2-phenylsulfanylethyl)-4-methoxy-2H-furan-5-one (PubChem CID 54735788) has the molecular formula C13H14O5S and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-hydroxy-2-(1-hydroxy-2-phenylsulfanylethyl)-4-methoxy-2H-furan-5-one.

Molecular Properties

Compound Name3-hydroxy-2-(1-hydroxy-2-phenylsulfanylethyl)-4-methoxy-2H-furan-5-one
PubChem CID54735788
Molecular FormulaC13H14O5S
Molecular Weight282.32 g/mol
Exact Mass282.06
IUPAC Name3-hydroxy-2-(1-hydroxy-2-phenylsulfanylethyl)-4-methoxy-2H-furan-5-one
SMILESCOC1=C(O)C(C(O)CSc2ccccc2)OC1=O
InChIInChI=1S/C13H14O5S/c1-17-12-10(15)11(18-13(12)16)9(14)7-19-8-5-3-2-4-6-8/h2-6,9,11,14-15H,7H2,1H3
InChIKeyIKEZZQQZTWZOAE-UHFFFAOYSA-N
XLogP1.48
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2Z,4E)-6-ethoxy-2-hydroxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid
CID 54733810
diethyl (2Z,4E)-2-hydroxy-5-phenylsulfanylhexa-2,4-dienedioate
CID 54733807
6-Oxo-5-phenylsulfanyl-6H-pyran-2-carboxylic acid ethyl ester
CID 14728537
Diethyl 2-hydroxy-5-phenylsulfanylhexa-2,4-dienedioate
CID 54729636
6-Ethoxy-2-hydroxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid
CID 54729639
3-Hydroxy-4-phenylsulfanylpyran-2-one
CID 11543089
3-Hydroxy-6-methyl-4-phenylsulfanylpyran-2-one
CID 86225622
[(2S,3S,4R)-3-acetyloxy-2-(phenylsulfanylmethyl)-3,4-dihydro-2H-pyran-4-yl] acetate
CID 170851485
4-Methoxy-5-(phenylsulfanyl)furan-2(5H)-one
CID 12820643
Ethyl 4-oxo-5-phenylsulfanylpyran-2-carboxylate
CID 13277718
Diethyl 2-acetyloxy-5-phenylsulfanylhexa-2,4-dienedioate
CID 54379659
(5R)-3,4-Dihydroxy-5-[(1R)-1-hydroxy-2-(phenylsulfanyl)ethyl]-2,5-dihydrofuran-2-one
CID 54713108

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(1-hydroxy-2-phenylsulfanylethyl)-4-methoxy-2H-furan-5-one?
The IUPAC name of 3-hydroxy-2-(1-hydroxy-2-phenylsulfanylethyl)-4-methoxy-2H-furan-5-one (CID 54735788) is 3-hydroxy-2-(1-hydroxy-2-phenylsulfanylethyl)-4-methoxy-2H-furan-5-one.
What is the SMILES notation for 3-hydroxy-2-(1-hydroxy-2-phenylsulfanylethyl)-4-methoxy-2H-furan-5-one?
The canonical SMILES for 3-hydroxy-2-(1-hydroxy-2-phenylsulfanylethyl)-4-methoxy-2H-furan-5-one is COC1=C(O)C(C(O)CSc2ccccc2)OC1=O.
What is the InChIKey of 3-hydroxy-2-(1-hydroxy-2-phenylsulfanylethyl)-4-methoxy-2H-furan-5-one?
The InChIKey is IKEZZQQZTWZOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5S/c1-17-12-10(15)11(18-13(12)16)9(14)7-19-8-5-3-2-4-6-8/h2-6,9,11,14-15H,7H2,1H3.
What are the key properties of 3-hydroxy-2-(1-hydroxy-2-phenylsulfanylethyl)-4-methoxy-2H-furan-5-one?
3-hydroxy-2-(1-hydroxy-2-phenylsulfanylethyl)-4-methoxy-2H-furan-5-one has a molecular weight of 282.32 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(1-hydroxy-2-phenylsulfanylethyl)-4-methoxy-2H-furan-5-one is sourced from PubChem (CID 54735788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).