(E)-1-[(1R,5S)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]but-2-en-1-one

C11H14O2 — CID 102142372

IUPAC(E)-1-[(1R,5S)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]but-2-en-1-one
SMILESC/C=C/C(=O)C1=CC[C@@H]2CC[C@H]1O2
InChIInChI=1S/C11H14O2/c1-2-3-10(12)9-6-4-8-5-7-11(9)13-8/h2-3,6,8,11H,4-5,7H2,1H3/b3-2+/t8-,11-/m1/s1
InChIKeyMSIXMWUKHYNMIZ-FWNCORBQSA-N
MW178.23 g/mol
LogP2.01
Rot. Bonds2

About (E)-1-[(1R,5S)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]but-2-en-1-one

(E)-1-[(1R,5S)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]but-2-en-1-one (PubChem CID 102142372) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (E)-1-[(1R,5S)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1R,5S)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]but-2-en-1-one
PubChem CID102142372
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(E)-1-[(1R,5S)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]but-2-en-1-one
SMILESC/C=C/C(=O)C1=CC[C@@H]2CC[C@H]1O2
InChIInChI=1S/C11H14O2/c1-2-3-10(12)9-6-4-8-5-7-11(9)13-8/h2-3,6,8,11H,4-5,7H2,1H3/b3-2+/t8-,11-/m1/s1
InChIKeyMSIXMWUKHYNMIZ-FWNCORBQSA-N
XLogP2.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.01
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1R,5S)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[(1R,5S)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]but-2-en-1-one (CID 102142372) is (E)-1-[(1R,5S)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[(1R,5S)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[(1R,5S)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]but-2-en-1-one is C/C=C/C(=O)C1=CC[C@@H]2CC[C@H]1O2.
What is the InChIKey of (E)-1-[(1R,5S)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]but-2-en-1-one?
The InChIKey is MSIXMWUKHYNMIZ-FWNCORBQSA-N. The full InChI is InChI=1S/C11H14O2/c1-2-3-10(12)9-6-4-8-5-7-11(9)13-8/h2-3,6,8,11H,4-5,7H2,1H3/b3-2+/t8-,11-/m1/s1.
What are the key properties of (E)-1-[(1R,5S)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]but-2-en-1-one?
(E)-1-[(1R,5S)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]but-2-en-1-one has a molecular weight of 178.23 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1R,5S)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]but-2-en-1-one is sourced from PubChem (CID 102142372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).