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

C14H18O4 — CID 162959203

IUPAC6-[(Z)-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/b8-7-/t10-,14-/m0/s1
InChIKeyDDPXVYKYOAZVRL-XPDWOJHSSA-N
MW250.29 g/mol
LogP2.54
Rot. Bonds3

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

6-[(Z)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one (PubChem CID 162959203) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 6-[(Z)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one.

Molecular Properties

Compound Name6-[(Z)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one
PubChem CID162959203
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name6-[(Z)-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/b8-7-/t10-,14-/m0/s1
InChIKeyDDPXVYKYOAZVRL-XPDWOJHSSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one?
The IUPAC name of 6-[(Z)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one (CID 162959203) is 6-[(Z)-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-[(Z)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one?
The canonical SMILES for 6-[(Z)-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-[(Z)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one?
The InChIKey is DDPXVYKYOAZVRL-XPDWOJHSSA-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/b8-7-/t10-,14-/m0/s1.
What are the key properties of 6-[(Z)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one?
6-[(Z)-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-[(Z)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one is sourced from PubChem (CID 162959203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).