(2S)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-hydroxy-2H-furan-5-one

C13H10O6 — CID 723635

IUPAC(2S)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-hydroxy-2H-furan-5-one
SMILESCC(=O)C1=C(O)C(=O)O[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C13H10O6/c1-6(14)10-11(15)13(16)19-12(10)7-2-3-8-9(4-7)18-5-17-8/h2-4,12,15H,5H2,1H3/t12-/m0/s1
InChIKeyYXAWOTPXJYHHEH-LBPRGKRZSA-N
MW262.22 g/mol
LogP1.41
Rot. Bonds2

About (2S)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-hydroxy-2H-furan-5-one

(2S)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-hydroxy-2H-furan-5-one (PubChem CID 723635) has the molecular formula C13H10O6 and a molecular weight of 262.22 g/mol. Its IUPAC name is (2S)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-hydroxy-2H-furan-5-one
PubChem CID723635
Molecular FormulaC13H10O6
Molecular Weight262.22 g/mol
Exact Mass262.05
IUPAC Name(2S)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-hydroxy-2H-furan-5-one
SMILESCC(=O)C1=C(O)C(=O)O[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C13H10O6/c1-6(14)10-11(15)13(16)19-12(10)7-2-3-8-9(4-7)18-5-17-8/h2-4,12,15H,5H2,1H3/t12-/m0/s1
InChIKeyYXAWOTPXJYHHEH-LBPRGKRZSA-N
XLogP1.41
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 92542340
[6-(1,3-benzodioxol-5-yl)-5-oxooxan-2-yl] acetate
CID 15054400
1-[8-acetyl-2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]ethanone
CID 72665317
(2R,3R)-2-(1,3-benzodioxol-5-yl)-3,6-dimethyl-2,3-dihydro-1-benzofuran-5-ol
CID 101248077
(2S)-3-acetyl-2-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one
CID 1114275
(2S,4R)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-oxazinan-6-one
CID 907479
3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid
CID 10976678
methyl 2-(1,3-benzodioxol-5-yl)-4-phenyl-2H-chromene-3-carboxylate
CID 10883558
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
[2-(1,3-benzodioxol-5-yl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] acetate
CID 171115290
2-(1,3-benzodioxol-5-yl)-4-methoxy-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
CID 10992620
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-hydroxy-2H-furan-5-one?
The IUPAC name of (2S)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-hydroxy-2H-furan-5-one (CID 723635) is (2S)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-hydroxy-2H-furan-5-one.
What is the SMILES notation for (2S)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-hydroxy-2H-furan-5-one?
The canonical SMILES for (2S)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-hydroxy-2H-furan-5-one is CC(=O)C1=C(O)C(=O)O[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-hydroxy-2H-furan-5-one?
The InChIKey is YXAWOTPXJYHHEH-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H10O6/c1-6(14)10-11(15)13(16)19-12(10)7-2-3-8-9(4-7)18-5-17-8/h2-4,12,15H,5H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-hydroxy-2H-furan-5-one?
(2S)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-hydroxy-2H-furan-5-one has a molecular weight of 262.22 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-hydroxy-2H-furan-5-one is sourced from PubChem (CID 723635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).