[2-methyl-5-(3-methyloxiran-2-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate

C11H14O5 — CID 162843978

IUPAC[2-methyl-5-(3-methyloxiran-2-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate
SMILESCC(=O)OC1C=C(C2OC2C)C(=O)OC1C
InChIInChI=1S/C11H14O5/c1-5-9(16-7(3)12)4-8(11(13)15-5)10-6(2)14-10/h4-6,9-10H,1-3H3
InChIKeyQJSMDRNOGWHWQO-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.58
Rot. Bonds2

About [2-methyl-5-(3-methyloxiran-2-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate

[2-methyl-5-(3-methyloxiran-2-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate (PubChem CID 162843978) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is [2-methyl-5-(3-methyloxiran-2-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate.

Molecular Properties

Compound Name[2-methyl-5-(3-methyloxiran-2-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate
PubChem CID162843978
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name[2-methyl-5-(3-methyloxiran-2-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate
SMILESCC(=O)OC1C=C(C2OC2C)C(=O)OC1C
InChIInChI=1S/C11H14O5/c1-5-9(16-7(3)12)4-8(11(13)15-5)10-6(2)14-10/h4-6,9-10H,1-3H3
InChIKeyQJSMDRNOGWHWQO-UHFFFAOYSA-N
XLogP0.58
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Aspyrone
CID 167653
2H-Pyran-2-one, 5,6-dihydro-5-hydroxy-6-methyl-3-(3-methyloxiranyl)-
CID 284691
Asperlactone
CID 156698
(2R,3S)-3-hydroxy-2-methyl-5-[(2S,3R)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one
CID 15742453
methyl (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylate
CID 10038667
Aspilactonol C
CID 139584013
Aspyronol
CID 139585929
Aspilactonol D
CID 139586598
Aspilactonol B
CID 139586885
(2R)-2-[(1S)-1-hydroxyethyl]-4-[(2R,3R)-3-methyloxiran-2-yl]-2H-furan-5-one
CID 162870766
(2S,3R)-3-hydroxy-2-methyl-5-[(2R,3R)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one
CID 162944453
Asperlactone (NIST)
CID 21678496

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-(3-methyloxiran-2-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate?
The IUPAC name of [2-methyl-5-(3-methyloxiran-2-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate (CID 162843978) is [2-methyl-5-(3-methyloxiran-2-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate.
What is the SMILES notation for [2-methyl-5-(3-methyloxiran-2-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate?
The canonical SMILES for [2-methyl-5-(3-methyloxiran-2-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate is CC(=O)OC1C=C(C2OC2C)C(=O)OC1C.
What is the InChIKey of [2-methyl-5-(3-methyloxiran-2-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate?
The InChIKey is QJSMDRNOGWHWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-5-9(16-7(3)12)4-8(11(13)15-5)10-6(2)14-10/h4-6,9-10H,1-3H3.
What are the key properties of [2-methyl-5-(3-methyloxiran-2-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate?
[2-methyl-5-(3-methyloxiran-2-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate has a molecular weight of 226.23 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-(3-methyloxiran-2-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate is sourced from PubChem (CID 162843978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).