(E)-1-[(1R,4S)-2,6,6-trimethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]but-2-en-1-one

C13H18O2 — CID 102118424

IUPAC(E)-1-[(1R,4S)-2,6,6-trimethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)[C@]12O[C@H](C=C1C)CC2(C)C
InChIInChI=1S/C13H18O2/c1-5-6-11(14)13-9(2)7-10(15-13)8-12(13,3)4/h5-7,10H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1
InChIKeyKYYJGRLZZOEAKB-KOIHBYQTSA-N
MW206.28 g/mol
LogP2.65
Rot. Bonds2

About (E)-1-[(1R,4S)-2,6,6-trimethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]but-2-en-1-one

(E)-1-[(1R,4S)-2,6,6-trimethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]but-2-en-1-one (PubChem CID 102118424) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (E)-1-[(1R,4S)-2,6,6-trimethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1R,4S)-2,6,6-trimethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]but-2-en-1-one
PubChem CID102118424
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(E)-1-[(1R,4S)-2,6,6-trimethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)[C@]12O[C@H](C=C1C)CC2(C)C
InChIInChI=1S/C13H18O2/c1-5-6-11(14)13-9(2)7-10(15-13)8-12(13,3)4/h5-7,10H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1
InChIKeyKYYJGRLZZOEAKB-KOIHBYQTSA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1R,4S)-2,6,6-trimethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[(1R,4S)-2,6,6-trimethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]but-2-en-1-one (CID 102118424) is (E)-1-[(1R,4S)-2,6,6-trimethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[(1R,4S)-2,6,6-trimethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[(1R,4S)-2,6,6-trimethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]but-2-en-1-one is C/C=C/C(=O)[C@]12O[C@H](C=C1C)CC2(C)C.
What is the InChIKey of (E)-1-[(1R,4S)-2,6,6-trimethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]but-2-en-1-one?
The InChIKey is KYYJGRLZZOEAKB-KOIHBYQTSA-N. The full InChI is InChI=1S/C13H18O2/c1-5-6-11(14)13-9(2)7-10(15-13)8-12(13,3)4/h5-7,10H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1.
What are the key properties of (E)-1-[(1R,4S)-2,6,6-trimethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]but-2-en-1-one?
(E)-1-[(1R,4S)-2,6,6-trimethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]but-2-en-1-one has a molecular weight of 206.28 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1R,4S)-2,6,6-trimethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]but-2-en-1-one is sourced from PubChem (CID 102118424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).