[(4S)-2-oxo-4-[(E)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-yl] acetate

C11H12O5 — CID 5317027

IUPAC[(4S)-2-oxo-4-[(E)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-yl] acetate
SMILESC/C=C(/C=O)[C@@H]1CC(=O)OC=C1OC(C)=O
InChIInChI=1S/C11H12O5/c1-3-8(5-12)9-4-11(14)15-6-10(9)16-7(2)13/h3,5-6,9H,4H2,1-2H3/b8-3-/t9-/m0/s1
InChIKeyDIQUDZWYJYGQGV-CHDHTGKKSA-N
MW224.21 g/mol
LogP1.10
Rot. Bonds3

About [(4S)-2-oxo-4-[(E)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-yl] acetate

[(4S)-2-oxo-4-[(E)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-yl] acetate (PubChem CID 5317027) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is [(4S)-2-oxo-4-[(E)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-yl] acetate.

Molecular Properties

Compound Name[(4S)-2-oxo-4-[(E)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-yl] acetate
PubChem CID5317027
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name[(4S)-2-oxo-4-[(E)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-yl] acetate
SMILESC/C=C(/C=O)[C@@H]1CC(=O)OC=C1OC(C)=O
InChIInChI=1S/C11H12O5/c1-3-8(5-12)9-4-11(14)15-6-10(9)16-7(2)13/h3,5-6,9H,4H2,1-2H3/b8-3-/t9-/m0/s1
InChIKeyDIQUDZWYJYGQGV-CHDHTGKKSA-N
XLogP1.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4S)-2-oxo-4-[(E)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-yl] acetate with MolForge

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Related Compounds

Jasminanhydride
CID 16750859
2-(2,6-Dioxooxan-4-yl)but-2-enal
CID 73321500
methyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
CID 23626047
pentyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
CID 23626208
methyl (E)-4-formyl-3-(2-oxoethyl)hex-4-enoate
CID 24873407
pentyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
CID 123162866
methyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
CID 123186994
methyl (Z)-4-formyl-3-(2-oxoethyl)hex-4-enoate
CID 156492648
ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
CID 164735216
ethyl (Z)-4-formyl-3-(2-oxoethyl)hex-4-enoate
CID 173964097
Ethyl 4-formyl-3-(2-oxoethyl)hex-4-enoate
CID 173964098
[(E,3R)-4-formyl-3-(3-oxoprop-1-en-2-yl)hex-4-enyl] acetate
CID 11206860

Frequently Asked Questions

What is the IUPAC name of [(4S)-2-oxo-4-[(E)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-yl] acetate?
The IUPAC name of [(4S)-2-oxo-4-[(E)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-yl] acetate (CID 5317027) is [(4S)-2-oxo-4-[(E)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-yl] acetate.
What is the SMILES notation for [(4S)-2-oxo-4-[(E)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-yl] acetate?
The canonical SMILES for [(4S)-2-oxo-4-[(E)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-yl] acetate is C/C=C(/C=O)[C@@H]1CC(=O)OC=C1OC(C)=O.
What is the InChIKey of [(4S)-2-oxo-4-[(E)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-yl] acetate?
The InChIKey is DIQUDZWYJYGQGV-CHDHTGKKSA-N. The full InChI is InChI=1S/C11H12O5/c1-3-8(5-12)9-4-11(14)15-6-10(9)16-7(2)13/h3,5-6,9H,4H2,1-2H3/b8-3-/t9-/m0/s1.
What are the key properties of [(4S)-2-oxo-4-[(E)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-yl] acetate?
[(4S)-2-oxo-4-[(E)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-yl] acetate has a molecular weight of 224.21 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-oxo-4-[(E)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-yl] acetate is sourced from PubChem (CID 5317027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).