[(Z,1R)-1-[(2S,3S)-3-formyloxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate

C12H16O5 — CID 25210041

IUPAC[(Z,1R)-1-[(2S,3S)-3-formyloxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate
SMILESC=CCOC/C=C\[C@@H](OC(C)=O)[C@@H]1O[C@@H]1C=O
InChIInChI=1S/C12H16O5/c1-3-6-15-7-4-5-10(16-9(2)14)12-11(8-13)17-12/h3-5,8,10-12H,1,6-7H2,2H3/b5-4-/t10-,11-,12+/m1/s1
InChIKeyMMGCUBAUXNSZDW-UMOJZNBSSA-N
MW240.25 g/mol
LogP0.64
Rot. Bonds8

About [(Z,1R)-1-[(2S,3S)-3-formyloxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate

[(Z,1R)-1-[(2S,3S)-3-formyloxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate (PubChem CID 25210041) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is [(Z,1R)-1-[(2S,3S)-3-formyloxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate.

Molecular Properties

Compound Name[(Z,1R)-1-[(2S,3S)-3-formyloxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate
PubChem CID25210041
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name[(Z,1R)-1-[(2S,3S)-3-formyloxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate
SMILESC=CCOC/C=C\[C@@H](OC(C)=O)[C@@H]1O[C@@H]1C=O
InChIInChI=1S/C12H16O5/c1-3-6-15-7-4-5-10(16-9(2)14)12-11(8-13)17-12/h3-5,8,10-12H,1,6-7H2,2H3/b5-4-/t10-,11-,12+/m1/s1
InChIKeyMMGCUBAUXNSZDW-UMOJZNBSSA-N
XLogP0.64
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(Z,1R)-1-[(2S,3S)-3-formyloxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2S,3R)-3-[(E)-prop-1-enyl]oxirane-2-carboxylate
CID 10820809
(3aS,5R,7aS)-2-oxo-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-5-carbaldehyde
CID 44519379
Diethyl 4,5-epoxy-2-hexenedioate
CID 129803461
methyl (5S,9E,12Z)-3-oxo-4,15-dioxabicyclo[12.1.0]pentadeca-9,12-diene-5-carboxylate
CID 71552035
trans-3-acetoxy-3,6-dihydro-2H-pyran-2-carboxylic acid ethyl ester
CID 10013476
(2s,3r)-3-Acetoxy-3,6-dihydro-2h-pyran-2-carboxylic acid ethyl ester
CID 10242330
[3-acetyloxy-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 13918978
[(2R,3S,6R)-3-acetyloxy-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 13918979
cis-3-acetoxy-3,6-dihydro-2H-pyran-2-carboxylic acid ethyl ester
CID 57723929
methyl (Z)-6-(3-formyloxiran-2-yl)hex-4-enoate
CID 57836808
ethyl (2S,3S)-3-acetyloxy-3,6-dihydro-2H-pyran-2-carboxylate
CID 68840201
ethyl 3-acetyloxy-3,6-dihydro-2H-pyran-2-carboxylate
CID 68840205

Frequently Asked Questions

What is the IUPAC name of [(Z,1R)-1-[(2S,3S)-3-formyloxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate?
The IUPAC name of [(Z,1R)-1-[(2S,3S)-3-formyloxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate (CID 25210041) is [(Z,1R)-1-[(2S,3S)-3-formyloxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate.
What is the SMILES notation for [(Z,1R)-1-[(2S,3S)-3-formyloxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate?
The canonical SMILES for [(Z,1R)-1-[(2S,3S)-3-formyloxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate is C=CCOC/C=C\[C@@H](OC(C)=O)[C@@H]1O[C@@H]1C=O.
What is the InChIKey of [(Z,1R)-1-[(2S,3S)-3-formyloxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate?
The InChIKey is MMGCUBAUXNSZDW-UMOJZNBSSA-N. The full InChI is InChI=1S/C12H16O5/c1-3-6-15-7-4-5-10(16-9(2)14)12-11(8-13)17-12/h3-5,8,10-12H,1,6-7H2,2H3/b5-4-/t10-,11-,12+/m1/s1.
What are the key properties of [(Z,1R)-1-[(2S,3S)-3-formyloxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate?
[(Z,1R)-1-[(2S,3S)-3-formyloxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate has a molecular weight of 240.25 g/mol, XLogP of 0.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,1R)-1-[(2S,3S)-3-formyloxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate is sourced from PubChem (CID 25210041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).