6-[1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one

C14H18O4 — CID 162959204

IUPAC6-[1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one
SMILESCOc1cc(C(C)=C[C@]2(C)O[C@H]2C)oc(=O)c1C
InChIInChI=1S/C14H18O4/c1-8(7-14(4)10(3)18-14)11-6-12(16-5)9(2)13(15)17-11/h6-7,10H,1-5H3/t10-,14-/m0/s1
InChIKeyDDPXVYKYOAZVRL-HZMBPMFUSA-N
MW250.29 g/mol
LogP2.54
Rot. Bonds3

About 6-[1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one

6-[1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one (PubChem CID 162959204) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 6-[1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one.

Molecular Properties

Compound Name6-[1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one
PubChem CID162959204
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name6-[1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one
SMILESCOc1cc(C(C)=C[C@]2(C)O[C@H]2C)oc(=O)c1C
InChIInChI=1S/C14H18O4/c1-8(7-14(4)10(3)18-14)11-6-12(16-5)9(2)13(15)17-11/h6-7,10H,1-5H3/t10-,14-/m0/s1
InChIKeyDDPXVYKYOAZVRL-HZMBPMFUSA-N
XLogP2.54
TPSA51.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one with MolForge

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Related Compounds

6-[(Z)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one
CID 162959203
6-[(Z)-1-(2,3-dimethyloxiran-2-yl)prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one
CID 102217554
4-methoxy-3-methyl-6-(4-methylpent-2-en-2-yl)pyran-2-one
CID 162940800
6-[(E)-4-hydroxybut-2-en-2-yl]-4-methoxy-3-methylpyran-2-one
CID 135563708
4-methoxy-3-methyl-6-[(E,4R)-4-methylhex-2-en-2-yl]pyran-2-one
CID 163072280
5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhex-4-enoic acid
CID 75061205
6-[(1Z,3E,5Z,7E)-8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-3-methylpyran-2-one
CID 131751044
(5S)-7-(4-methoxy-5-methyl-6-oxopyran-2-yl)-5-methyloct-6-enoic acid
CID 163060152
11-(4-methoxy-5-methyl-6-oxopyran-2-yl)-9-methyldodeca-2,4,6,10-tetraenoic acid
CID 163110607
6-[(2E,4E,6E)-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-2,4,6-trien-2-yl]-4-methoxy-5-methylpyran-2-one
CID 100899241
6-[(2E,4E,6E)-4,6-dimethyl-7-[(1S,2S,4R,5S)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-2,4,6-trien-2-yl]-4-methoxy-5-methylpyran-2-one
CID 124858151
4-methoxy-5-methyl-6-[(2R,3S)-2-methyl-3-[(2E,4E)-4-methyl-5-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]penta-2,4-dien-2-yl]oxiran-2-yl]pyran-2-one
CID 163039106

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one?
The IUPAC name of 6-[1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one (CID 162959204) is 6-[1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one.
What is the SMILES notation for 6-[1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one?
The canonical SMILES for 6-[1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one is COc1cc(C(C)=C[C@]2(C)O[C@H]2C)oc(=O)c1C.
What is the InChIKey of 6-[1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one?
The InChIKey is DDPXVYKYOAZVRL-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H18O4/c1-8(7-14(4)10(3)18-14)11-6-12(16-5)9(2)13(15)17-11/h6-7,10H,1-5H3/t10-,14-/m0/s1.
What are the key properties of 6-[1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one?
6-[1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one has a molecular weight of 250.29 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one is sourced from PubChem (CID 162959204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).