[(1S,6R)-6-[(E,1S)-1-acetyloxy-3-methyl-4-oxobut-2-enyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate

C16H16O8 — CID 162944376

IUPAC[(1S,6R)-6-[(E,1S)-1-acetyloxy-3-methyl-4-oxobut-2-enyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
SMILESCC(=O)OCC1=CC(=O)[C@]2([C@H](/C=C(\C)C=O)OC(C)=O)O[C@@H]2C1=O
InChIInChI=1S/C16H16O8/c1-8(6-17)4-13(23-10(3)19)16-12(20)5-11(7-22-9(2)18)14(21)15(16)24-16/h4-6,13,15H,7H2,1-3H3/b8-4+/t13-,15+,16+/m0/s1
InChIKeyHSTGWHJVZDXYFE-KLOHXSGNSA-N
MW336.30 g/mol
LogP-0.16
Rot. Bonds6

About [(1S,6R)-6-[(E,1S)-1-acetyloxy-3-methyl-4-oxobut-2-enyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate

[(1S,6R)-6-[(E,1S)-1-acetyloxy-3-methyl-4-oxobut-2-enyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate (PubChem CID 162944376) has the molecular formula C16H16O8 and a molecular weight of 336.30 g/mol. Its IUPAC name is [(1S,6R)-6-[(E,1S)-1-acetyloxy-3-methyl-4-oxobut-2-enyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,6R)-6-[(E,1S)-1-acetyloxy-3-methyl-4-oxobut-2-enyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
PubChem CID162944376
Molecular FormulaC16H16O8
Molecular Weight336.30 g/mol
Exact Mass336.08
IUPAC Name[(1S,6R)-6-[(E,1S)-1-acetyloxy-3-methyl-4-oxobut-2-enyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
SMILESCC(=O)OCC1=CC(=O)[C@]2([C@H](/C=C(\C)C=O)OC(C)=O)O[C@@H]2C1=O
InChIInChI=1S/C16H16O8/c1-8(6-17)4-13(23-10(3)19)16-12(20)5-11(7-22-9(2)18)14(21)15(16)24-16/h4-6,13,15H,7H2,1-3H3/b8-4+/t13-,15+,16+/m0/s1
InChIKeyHSTGWHJVZDXYFE-KLOHXSGNSA-N
XLogP-0.16
TPSA116.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,6R)-6-[(E,1S)-1-acetyloxy-3-methyl-4-oxobut-2-enyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-6-[(E,1S)-1-acetyloxy-3-methyl-4-oxobut-2-enyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate?
The IUPAC name of [(1S,6R)-6-[(E,1S)-1-acetyloxy-3-methyl-4-oxobut-2-enyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate (CID 162944376) is [(1S,6R)-6-[(E,1S)-1-acetyloxy-3-methyl-4-oxobut-2-enyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate.
What is the SMILES notation for [(1S,6R)-6-[(E,1S)-1-acetyloxy-3-methyl-4-oxobut-2-enyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate?
The canonical SMILES for [(1S,6R)-6-[(E,1S)-1-acetyloxy-3-methyl-4-oxobut-2-enyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate is CC(=O)OCC1=CC(=O)[C@]2([C@H](/C=C(\C)C=O)OC(C)=O)O[C@@H]2C1=O.
What is the InChIKey of [(1S,6R)-6-[(E,1S)-1-acetyloxy-3-methyl-4-oxobut-2-enyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate?
The InChIKey is HSTGWHJVZDXYFE-KLOHXSGNSA-N. The full InChI is InChI=1S/C16H16O8/c1-8(6-17)4-13(23-10(3)19)16-12(20)5-11(7-22-9(2)18)14(21)15(16)24-16/h4-6,13,15H,7H2,1-3H3/b8-4+/t13-,15+,16+/m0/s1.
What are the key properties of [(1S,6R)-6-[(E,1S)-1-acetyloxy-3-methyl-4-oxobut-2-enyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate?
[(1S,6R)-6-[(E,1S)-1-acetyloxy-3-methyl-4-oxobut-2-enyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate has a molecular weight of 336.30 g/mol, XLogP of -0.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-6-[(E,1S)-1-acetyloxy-3-methyl-4-oxobut-2-enyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate is sourced from PubChem (CID 162944376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).