[(6R)-5-oxo-4,6,7,8-tetrahydro-1,3-benzodioxin-6-yl] acetate

C10H12O5 — CID 101350280

IUPAC[(6R)-5-oxo-4,6,7,8-tetrahydro-1,3-benzodioxin-6-yl] acetate
SMILESCC(=O)O[C@@H]1CCC2=C(COCO2)C1=O
InChIInChI=1S/C10H12O5/c1-6(11)15-9-3-2-8-7(10(9)12)4-13-5-14-8/h9H,2-5H2,1H3/t9-/m1/s1
InChIKeyXZLQCMDMMATLHX-SECBINFHSA-N
MW212.20 g/mol
LogP0.54
Rot. Bonds1

About [(6R)-5-oxo-4,6,7,8-tetrahydro-1,3-benzodioxin-6-yl] acetate

[(6R)-5-oxo-4,6,7,8-tetrahydro-1,3-benzodioxin-6-yl] acetate (PubChem CID 101350280) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is [(6R)-5-oxo-4,6,7,8-tetrahydro-1,3-benzodioxin-6-yl] acetate.

Molecular Properties

Compound Name[(6R)-5-oxo-4,6,7,8-tetrahydro-1,3-benzodioxin-6-yl] acetate
PubChem CID101350280
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name[(6R)-5-oxo-4,6,7,8-tetrahydro-1,3-benzodioxin-6-yl] acetate
SMILESCC(=O)O[C@@H]1CCC2=C(COCO2)C1=O
InChIInChI=1S/C10H12O5/c1-6(11)15-9-3-2-8-7(10(9)12)4-13-5-14-8/h9H,2-5H2,1H3/t9-/m1/s1
InChIKeyXZLQCMDMMATLHX-SECBINFHSA-N
XLogP0.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6S,7R)-6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one
CID 11275395
[(1R)-2,3-dimethylcyclopent-2-en-1-yl] acetate
CID 162420340
(2-methyl-4-oxocyclohex-2-en-1-yl) acetate
CID 10986648
[(4R)-5-methylidene-2-oxooxan-4-yl] acetate
CID 162949780
[(1S,5S)-5-acetyloxy-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl] acetate
CID 10658458
6-hydroxy-6-methyl-4,7-dihydrocyclopenta[d][1,3]dioxin-5-one
CID 24975565
[(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate
CID 98504176
[4-(2-methylprop-1-enyl)-2-oxo-6,7-dihydro-5H-1,3-oxazepin-5-yl] acetate
CID 123660527
[(2R,5R)-5-acetyloxy-6-oxooxan-2-yl]methyl acetate
CID 102286991
1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-4-yl acetate
CID 145054795
[6-(1,3-benzodioxol-5-yl)-5-oxooxan-2-yl] acetate
CID 15054400
[(1R,2R,5R)-6-oxo-9-oxabicyclo[3.3.1]nonan-2-yl] acetate
CID 101367426

Frequently Asked Questions

What is the IUPAC name of [(6R)-5-oxo-4,6,7,8-tetrahydro-1,3-benzodioxin-6-yl] acetate?
The IUPAC name of [(6R)-5-oxo-4,6,7,8-tetrahydro-1,3-benzodioxin-6-yl] acetate (CID 101350280) is [(6R)-5-oxo-4,6,7,8-tetrahydro-1,3-benzodioxin-6-yl] acetate.
What is the SMILES notation for [(6R)-5-oxo-4,6,7,8-tetrahydro-1,3-benzodioxin-6-yl] acetate?
The canonical SMILES for [(6R)-5-oxo-4,6,7,8-tetrahydro-1,3-benzodioxin-6-yl] acetate is CC(=O)O[C@@H]1CCC2=C(COCO2)C1=O.
What is the InChIKey of [(6R)-5-oxo-4,6,7,8-tetrahydro-1,3-benzodioxin-6-yl] acetate?
The InChIKey is XZLQCMDMMATLHX-SECBINFHSA-N. The full InChI is InChI=1S/C10H12O5/c1-6(11)15-9-3-2-8-7(10(9)12)4-13-5-14-8/h9H,2-5H2,1H3/t9-/m1/s1.
What are the key properties of [(6R)-5-oxo-4,6,7,8-tetrahydro-1,3-benzodioxin-6-yl] acetate?
[(6R)-5-oxo-4,6,7,8-tetrahydro-1,3-benzodioxin-6-yl] acetate has a molecular weight of 212.20 g/mol, XLogP of 0.54, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-5-oxo-4,6,7,8-tetrahydro-1,3-benzodioxin-6-yl] acetate is sourced from PubChem (CID 101350280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).