[(1R,2R)-2-acetyloxy-1-[(2S,3R)-3-methyloxiran-2-yl]but-3-enyl] prop-2-enoate

C12H16O5 — CID 24950989

IUPAC[(1R,2R)-2-acetyloxy-1-[(2S,3R)-3-methyloxiran-2-yl]but-3-enyl] prop-2-enoate
SMILESC=CC(=O)O[C@@H]([C@H]1O[C@@H]1C)[C@@H](C=C)OC(C)=O
InChIInChI=1S/C12H16O5/c1-5-9(16-8(4)13)12(11-7(3)15-11)17-10(14)6-2/h5-7,9,11-12H,1-2H2,3-4H3/t7-,9-,11+,12-/m1/s1
InChIKeyBEHHRVHMXBHTSK-NXNXALQLSA-N
MW240.25 g/mol
LogP0.99
Rot. Bonds6

About [(1R,2R)-2-acetyloxy-1-[(2S,3R)-3-methyloxiran-2-yl]but-3-enyl] prop-2-enoate

[(1R,2R)-2-acetyloxy-1-[(2S,3R)-3-methyloxiran-2-yl]but-3-enyl] prop-2-enoate (PubChem CID 24950989) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is [(1R,2R)-2-acetyloxy-1-[(2S,3R)-3-methyloxiran-2-yl]but-3-enyl] prop-2-enoate.

Molecular Properties

Compound Name[(1R,2R)-2-acetyloxy-1-[(2S,3R)-3-methyloxiran-2-yl]but-3-enyl] prop-2-enoate
PubChem CID24950989
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name[(1R,2R)-2-acetyloxy-1-[(2S,3R)-3-methyloxiran-2-yl]but-3-enyl] prop-2-enoate
SMILESC=CC(=O)O[C@@H]([C@H]1O[C@@H]1C)[C@@H](C=C)OC(C)=O
InChIInChI=1S/C12H16O5/c1-5-9(16-8(4)13)12(11-7(3)15-11)17-10(14)6-2/h5-7,9,11-12H,1-2H2,3-4H3/t7-,9-,11+,12-/m1/s1
InChIKeyBEHHRVHMXBHTSK-NXNXALQLSA-N
XLogP0.99
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-acetyloxy-1-[(2S,3R)-3-methyloxiran-2-yl]but-3-enyl] prop-2-enoate?
The IUPAC name of [(1R,2R)-2-acetyloxy-1-[(2S,3R)-3-methyloxiran-2-yl]but-3-enyl] prop-2-enoate (CID 24950989) is [(1R,2R)-2-acetyloxy-1-[(2S,3R)-3-methyloxiran-2-yl]but-3-enyl] prop-2-enoate.
What is the SMILES notation for [(1R,2R)-2-acetyloxy-1-[(2S,3R)-3-methyloxiran-2-yl]but-3-enyl] prop-2-enoate?
The canonical SMILES for [(1R,2R)-2-acetyloxy-1-[(2S,3R)-3-methyloxiran-2-yl]but-3-enyl] prop-2-enoate is C=CC(=O)O[C@@H]([C@H]1O[C@@H]1C)[C@@H](C=C)OC(C)=O.
What is the InChIKey of [(1R,2R)-2-acetyloxy-1-[(2S,3R)-3-methyloxiran-2-yl]but-3-enyl] prop-2-enoate?
The InChIKey is BEHHRVHMXBHTSK-NXNXALQLSA-N. The full InChI is InChI=1S/C12H16O5/c1-5-9(16-8(4)13)12(11-7(3)15-11)17-10(14)6-2/h5-7,9,11-12H,1-2H2,3-4H3/t7-,9-,11+,12-/m1/s1.
What are the key properties of [(1R,2R)-2-acetyloxy-1-[(2S,3R)-3-methyloxiran-2-yl]but-3-enyl] prop-2-enoate?
[(1R,2R)-2-acetyloxy-1-[(2S,3R)-3-methyloxiran-2-yl]but-3-enyl] prop-2-enoate has a molecular weight of 240.25 g/mol, XLogP of 0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-acetyloxy-1-[(2S,3R)-3-methyloxiran-2-yl]but-3-enyl] prop-2-enoate is sourced from PubChem (CID 24950989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).