(E)-5-[(2S)-2,5,6-trimethyl-3,4-dihydropyran-2-yl]pent-3-en-2-one

C13H20O2 — CID 134853306

IUPAC(E)-5-[(2S)-2,5,6-trimethyl-3,4-dihydropyran-2-yl]pent-3-en-2-one
SMILESCC(=O)/C=C/C[C@]1(C)CCC(C)=C(C)O1
InChIInChI=1S/C13H20O2/c1-10-7-9-13(4,15-12(10)3)8-5-6-11(2)14/h5-6H,7-9H2,1-4H3/b6-5+/t13-/m1/s1
InChIKeyGJKDCHQEPYMJRS-URWSZGRFSA-N
MW208.30 g/mol
LogP3.38
Rot. Bonds3

About (E)-5-[(2S)-2,5,6-trimethyl-3,4-dihydropyran-2-yl]pent-3-en-2-one

(E)-5-[(2S)-2,5,6-trimethyl-3,4-dihydropyran-2-yl]pent-3-en-2-one (PubChem CID 134853306) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (E)-5-[(2S)-2,5,6-trimethyl-3,4-dihydropyran-2-yl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-[(2S)-2,5,6-trimethyl-3,4-dihydropyran-2-yl]pent-3-en-2-one
PubChem CID134853306
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(E)-5-[(2S)-2,5,6-trimethyl-3,4-dihydropyran-2-yl]pent-3-en-2-one
SMILESCC(=O)/C=C/C[C@]1(C)CCC(C)=C(C)O1
InChIInChI=1S/C13H20O2/c1-10-7-9-13(4,15-12(10)3)8-5-6-11(2)14/h5-6H,7-9H2,1-4H3/b6-5+/t13-/m1/s1
InChIKeyGJKDCHQEPYMJRS-URWSZGRFSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Penichrypyrone A
CID 146683516
10-Methoxy-4-methylspiro[4.5]deca-3,6,9-trien-8-one
CID 166446963

Frequently Asked Questions

What is the IUPAC name of (E)-5-[(2S)-2,5,6-trimethyl-3,4-dihydropyran-2-yl]pent-3-en-2-one?
The IUPAC name of (E)-5-[(2S)-2,5,6-trimethyl-3,4-dihydropyran-2-yl]pent-3-en-2-one (CID 134853306) is (E)-5-[(2S)-2,5,6-trimethyl-3,4-dihydropyran-2-yl]pent-3-en-2-one.
What is the SMILES notation for (E)-5-[(2S)-2,5,6-trimethyl-3,4-dihydropyran-2-yl]pent-3-en-2-one?
The canonical SMILES for (E)-5-[(2S)-2,5,6-trimethyl-3,4-dihydropyran-2-yl]pent-3-en-2-one is CC(=O)/C=C/C[C@]1(C)CCC(C)=C(C)O1.
What is the InChIKey of (E)-5-[(2S)-2,5,6-trimethyl-3,4-dihydropyran-2-yl]pent-3-en-2-one?
The InChIKey is GJKDCHQEPYMJRS-URWSZGRFSA-N. The full InChI is InChI=1S/C13H20O2/c1-10-7-9-13(4,15-12(10)3)8-5-6-11(2)14/h5-6H,7-9H2,1-4H3/b6-5+/t13-/m1/s1.
What are the key properties of (E)-5-[(2S)-2,5,6-trimethyl-3,4-dihydropyran-2-yl]pent-3-en-2-one?
(E)-5-[(2S)-2,5,6-trimethyl-3,4-dihydropyran-2-yl]pent-3-en-2-one has a molecular weight of 208.30 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(2S)-2,5,6-trimethyl-3,4-dihydropyran-2-yl]pent-3-en-2-one is sourced from PubChem (CID 134853306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).