[(2E)-4-[(2R)-oxiran-2-yl]-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate

C12H10O5 — CID 643750

IUPAC[(2E)-4-[(2R)-oxiran-2-yl]-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate
SMILESCC(=O)OC/C(C#C[C@@H]1CO1)=C1\C=CC(=O)O1
InChIInChI=1S/C12H10O5/c1-8(13)15-6-9(2-3-10-7-16-10)11-4-5-12(14)17-11/h4-5,10H,6-7H2,1H3/b11-9+/t10-/m1/s1
InChIKeyACUGOKQSBBMKIL-OYVNLZQHSA-N
MW234.21 g/mol
LogP0.32
Rot. Bonds2

About [(2E)-4-[(2R)-oxiran-2-yl]-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate

[(2E)-4-[(2R)-oxiran-2-yl]-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate (PubChem CID 643750) has the molecular formula C12H10O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is [(2E)-4-[(2R)-oxiran-2-yl]-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate.

Molecular Properties

Compound Name[(2E)-4-[(2R)-oxiran-2-yl]-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate
PubChem CID643750
Molecular FormulaC12H10O5
Molecular Weight234.21 g/mol
Exact Mass234.05
IUPAC Name[(2E)-4-[(2R)-oxiran-2-yl]-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate
SMILESCC(=O)OC/C(C#C[C@@H]1CO1)=C1\C=CC(=O)O1
InChIInChI=1S/C12H10O5/c1-8(13)15-6-9(2-3-10-7-16-10)11-4-5-12(14)17-11/h4-5,10H,6-7H2,1H3/b11-9+/t10-/m1/s1
InChIKeyACUGOKQSBBMKIL-OYVNLZQHSA-N
XLogP0.32
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Aporpinone B
CID 10104027
[(2E)-4-(oxiran-2-yl)-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate
CID 11776183
(5Z)-5-[1-hydroxy-4-[(2S)-oxiran-2-yl]but-3-yn-2-ylidene]furan-2-one
CID 162905203
(4Z, 8Z)-10-Angeloyloxy matricaria lactone
CID 171118721
(4Z, 8Z)-10-Tigloyloxy matricaria lactone
CID 171118722
(5E)-5-[1-hydroxy-4-(oxiran-2-yl)but-3-yn-2-ylidene]uran-2-one
CID 162905202
[(5E)-6-acetyloxy-2-methyl-5-(5-oxofuran-2-ylidene)hex-3-ynyl] acetate
CID 21577861
oxiran-2-ylmethyl (2E)-2-methyl-3-prop-2-enoyloxypenta-2,4-dienoate
CID 142664594
[4-(Oxiran-2-yl)-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate
CID 73096812
[(1E)-4-(oxiran-2-yl)-1-(5-oxofuran-2-ylidene)but-3-ynyl] acetate
CID 101223151
5-[1-Hydroxy-4-(oxiran-2-yl)but-3-yn-2-ylidene]furan-2-one
CID 162905200
(5E)-5-[1-hydroxy-4-[(2S)-oxiran-2-yl]but-3-yn-2-ylidene]furan-2-one
CID 162905201

Frequently Asked Questions

What is the IUPAC name of [(2E)-4-[(2R)-oxiran-2-yl]-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate?
The IUPAC name of [(2E)-4-[(2R)-oxiran-2-yl]-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate (CID 643750) is [(2E)-4-[(2R)-oxiran-2-yl]-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate.
What is the SMILES notation for [(2E)-4-[(2R)-oxiran-2-yl]-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate?
The canonical SMILES for [(2E)-4-[(2R)-oxiran-2-yl]-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate is CC(=O)OC/C(C#C[C@@H]1CO1)=C1\C=CC(=O)O1.
What is the InChIKey of [(2E)-4-[(2R)-oxiran-2-yl]-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate?
The InChIKey is ACUGOKQSBBMKIL-OYVNLZQHSA-N. The full InChI is InChI=1S/C12H10O5/c1-8(13)15-6-9(2-3-10-7-16-10)11-4-5-12(14)17-11/h4-5,10H,6-7H2,1H3/b11-9+/t10-/m1/s1.
What are the key properties of [(2E)-4-[(2R)-oxiran-2-yl]-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate?
[(2E)-4-[(2R)-oxiran-2-yl]-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate has a molecular weight of 234.21 g/mol, XLogP of 0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-4-[(2R)-oxiran-2-yl]-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate is sourced from PubChem (CID 643750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).