[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate

C9H8O5 — CID 91990329

IUPAC[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
SMILESCC(=O)OCC1=CC(=O)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C9H8O5/c1-4(10)13-3-5-2-6(11)8-9(14-8)7(5)12/h2,8-9H,3H2,1H3/t8-,9+/m1/s1
InChIKeyOFIASLDXZOETAM-BDAKNGLRSA-N
MW196.16 g/mol
LogP-0.60
Rot. Bonds2

About [(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate

[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate (PubChem CID 91990329) has the molecular formula C9H8O5 and a molecular weight of 196.16 g/mol. Its IUPAC name is [(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
PubChem CID91990329
Molecular FormulaC9H8O5
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Name[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
SMILESCC(=O)OCC1=CC(=O)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C9H8O5/c1-4(10)13-3-5-2-6(11)8-9(14-8)7(5)12/h2,8-9H,3H2,1H3/t8-,9+/m1/s1
InChIKeyOFIASLDXZOETAM-BDAKNGLRSA-N
XLogP-0.60
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate?
The IUPAC name of [(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate (CID 91990329) is [(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate.
What is the SMILES notation for [(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate?
The canonical SMILES for [(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate is CC(=O)OCC1=CC(=O)[C@H]2O[C@H]2C1=O.
What is the InChIKey of [(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate?
The InChIKey is OFIASLDXZOETAM-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H8O5/c1-4(10)13-3-5-2-6(11)8-9(14-8)7(5)12/h2,8-9H,3H2,1H3/t8-,9+/m1/s1.
What are the key properties of [(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate?
[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate has a molecular weight of 196.16 g/mol, XLogP of -0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate is sourced from PubChem (CID 91990329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).