[(E,2S)-1-[(3R,4S)-5-methoxy-4-methyloxolan-3-yl]-5-oxohex-3-en-2-yl] acetate

C14H22O5 — CID 11076496

IUPAC[(E,2S)-1-[(3R,4S)-5-methoxy-4-methyloxolan-3-yl]-5-oxohex-3-en-2-yl] acetate
SMILESCOC1OC[C@H](C[C@@H](/C=C/C(C)=O)OC(C)=O)[C@@H]1C
InChIInChI=1S/C14H22O5/c1-9(15)5-6-13(19-11(3)16)7-12-8-18-14(17-4)10(12)2/h5-6,10,12-14H,7-8H2,1-4H3/b6-5+/t10-,12-,13+,14?/m0/s1
InChIKeyZIOSVDPCOFMPIS-VZFGIDQDSA-N
MW270.32 g/mol
LogP1.71
Rot. Bonds6

About [(E,2S)-1-[(3R,4S)-5-methoxy-4-methyloxolan-3-yl]-5-oxohex-3-en-2-yl] acetate

[(E,2S)-1-[(3R,4S)-5-methoxy-4-methyloxolan-3-yl]-5-oxohex-3-en-2-yl] acetate (PubChem CID 11076496) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is [(E,2S)-1-[(3R,4S)-5-methoxy-4-methyloxolan-3-yl]-5-oxohex-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,2S)-1-[(3R,4S)-5-methoxy-4-methyloxolan-3-yl]-5-oxohex-3-en-2-yl] acetate
PubChem CID11076496
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name[(E,2S)-1-[(3R,4S)-5-methoxy-4-methyloxolan-3-yl]-5-oxohex-3-en-2-yl] acetate
SMILESCOC1OC[C@H](C[C@@H](/C=C/C(C)=O)OC(C)=O)[C@@H]1C
InChIInChI=1S/C14H22O5/c1-9(15)5-6-13(19-11(3)16)7-12-8-18-14(17-4)10(12)2/h5-6,10,12-14H,7-8H2,1-4H3/b6-5+/t10-,12-,13+,14?/m0/s1
InChIKeyZIOSVDPCOFMPIS-VZFGIDQDSA-N
XLogP1.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,2S)-1-[(3R,4S)-5-methoxy-4-methyloxolan-3-yl]-5-oxohex-3-en-2-yl] acetate?
The IUPAC name of [(E,2S)-1-[(3R,4S)-5-methoxy-4-methyloxolan-3-yl]-5-oxohex-3-en-2-yl] acetate (CID 11076496) is [(E,2S)-1-[(3R,4S)-5-methoxy-4-methyloxolan-3-yl]-5-oxohex-3-en-2-yl] acetate.
What is the SMILES notation for [(E,2S)-1-[(3R,4S)-5-methoxy-4-methyloxolan-3-yl]-5-oxohex-3-en-2-yl] acetate?
The canonical SMILES for [(E,2S)-1-[(3R,4S)-5-methoxy-4-methyloxolan-3-yl]-5-oxohex-3-en-2-yl] acetate is COC1OC[C@H](C[C@@H](/C=C/C(C)=O)OC(C)=O)[C@@H]1C.
What is the InChIKey of [(E,2S)-1-[(3R,4S)-5-methoxy-4-methyloxolan-3-yl]-5-oxohex-3-en-2-yl] acetate?
The InChIKey is ZIOSVDPCOFMPIS-VZFGIDQDSA-N. The full InChI is InChI=1S/C14H22O5/c1-9(15)5-6-13(19-11(3)16)7-12-8-18-14(17-4)10(12)2/h5-6,10,12-14H,7-8H2,1-4H3/b6-5+/t10-,12-,13+,14?/m0/s1.
What are the key properties of [(E,2S)-1-[(3R,4S)-5-methoxy-4-methyloxolan-3-yl]-5-oxohex-3-en-2-yl] acetate?
[(E,2S)-1-[(3R,4S)-5-methoxy-4-methyloxolan-3-yl]-5-oxohex-3-en-2-yl] acetate has a molecular weight of 270.32 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-1-[(3R,4S)-5-methoxy-4-methyloxolan-3-yl]-5-oxohex-3-en-2-yl] acetate is sourced from PubChem (CID 11076496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).