(2S,3R)-6-ethyl-3-methyl-2-[(E)-pent-2-en-2-yl]-2,3-dihydropyran-4-one

C13H20O2 — CID 45094871

IUPAC(2S,3R)-6-ethyl-3-methyl-2-[(E)-pent-2-en-2-yl]-2,3-dihydropyran-4-one
SMILESCC/C=C(\C)[C@H]1OC(CC)=CC(=O)[C@@H]1C
InChIInChI=1S/C13H20O2/c1-5-7-9(3)13-10(4)12(14)8-11(6-2)15-13/h7-8,10,13H,5-6H2,1-4H3/b9-7+/t10-,13+/m0/s1
InChIKeyUWPZXASBFTWOSQ-CQPFPPBUSA-N
MW208.30 g/mol
LogP3.24
Rot. Bonds3

About (2S,3R)-6-ethyl-3-methyl-2-[(E)-pent-2-en-2-yl]-2,3-dihydropyran-4-one

(2S,3R)-6-ethyl-3-methyl-2-[(E)-pent-2-en-2-yl]-2,3-dihydropyran-4-one (PubChem CID 45094871) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (2S,3R)-6-ethyl-3-methyl-2-[(E)-pent-2-en-2-yl]-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name(2S,3R)-6-ethyl-3-methyl-2-[(E)-pent-2-en-2-yl]-2,3-dihydropyran-4-one
PubChem CID45094871
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(2S,3R)-6-ethyl-3-methyl-2-[(E)-pent-2-en-2-yl]-2,3-dihydropyran-4-one
SMILESCC/C=C(\C)[C@H]1OC(CC)=CC(=O)[C@@H]1C
InChIInChI=1S/C13H20O2/c1-5-7-9(3)13-10(4)12(14)8-11(6-2)15-13/h7-8,10,13H,5-6H2,1-4H3/b9-7+/t10-,13+/m0/s1
InChIKeyUWPZXASBFTWOSQ-CQPFPPBUSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-6-ethyl-3-methyl-2-[(E)-pent-2-en-2-yl]-2,3-dihydropyran-4-one?
The IUPAC name of (2S,3R)-6-ethyl-3-methyl-2-[(E)-pent-2-en-2-yl]-2,3-dihydropyran-4-one (CID 45094871) is (2S,3R)-6-ethyl-3-methyl-2-[(E)-pent-2-en-2-yl]-2,3-dihydropyran-4-one.
What is the SMILES notation for (2S,3R)-6-ethyl-3-methyl-2-[(E)-pent-2-en-2-yl]-2,3-dihydropyran-4-one?
The canonical SMILES for (2S,3R)-6-ethyl-3-methyl-2-[(E)-pent-2-en-2-yl]-2,3-dihydropyran-4-one is CC/C=C(\C)[C@H]1OC(CC)=CC(=O)[C@@H]1C.
What is the InChIKey of (2S,3R)-6-ethyl-3-methyl-2-[(E)-pent-2-en-2-yl]-2,3-dihydropyran-4-one?
The InChIKey is UWPZXASBFTWOSQ-CQPFPPBUSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-7-9(3)13-10(4)12(14)8-11(6-2)15-13/h7-8,10,13H,5-6H2,1-4H3/b9-7+/t10-,13+/m0/s1.
What are the key properties of (2S,3R)-6-ethyl-3-methyl-2-[(E)-pent-2-en-2-yl]-2,3-dihydropyran-4-one?
(2S,3R)-6-ethyl-3-methyl-2-[(E)-pent-2-en-2-yl]-2,3-dihydropyran-4-one has a molecular weight of 208.30 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-6-ethyl-3-methyl-2-[(E)-pent-2-en-2-yl]-2,3-dihydropyran-4-one is sourced from PubChem (CID 45094871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).