(E)-1-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-2-en-1-one

C13H20O2 — CID 10965729

IUPAC(E)-1-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-2-en-1-one
SMILESC/C=C/C(=O)[C@@H]1C(C)(C)CC[C@H]2O[C@@]12C
InChIInChI=1S/C13H20O2/c1-5-6-9(14)11-12(2,3)8-7-10-13(11,4)15-10/h5-6,10-11H,7-8H2,1-4H3/b6-5+/t10-,11-,13-/m1/s1
InChIKeySNFIWEHPAPQDAW-BYNAWZOMSA-N
MW208.30 g/mol
LogP2.73
Rot. Bonds2

About (E)-1-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-2-en-1-one

(E)-1-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-2-en-1-one (PubChem CID 10965729) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (E)-1-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-2-en-1-one
PubChem CID10965729
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(E)-1-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-2-en-1-one
SMILESC/C=C/C(=O)[C@@H]1C(C)(C)CC[C@H]2O[C@@]12C
InChIInChI=1S/C13H20O2/c1-5-6-9(14)11-12(2,3)8-7-10-13(11,4)15-10/h5-6,10-11H,7-8H2,1-4H3/b6-5+/t10-,11-,13-/m1/s1
InChIKeySNFIWEHPAPQDAW-BYNAWZOMSA-N
XLogP2.73
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-2-en-1-one with MolForge

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Related Compounds

4-(1,3,3-Trimethyl-7-oxabicyclo[4.1.0]hept-2-yl)-3-buten-2-one
CID 11041982
Annuionone B
CID 24776721
(-)-Annuionone B
CID 101417753
1,5-Dimethyl-8-(3-oxobut-1-enyl)-6-oxabicyclo[3.2.1]octan-3-one
CID 162944691
5,6,6-Trimethyl-5-(3-oxobut-1-enyl)-1-oxaspiro [2.5]octan-4-one
CID 536546
4-(1,3,3-Trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-one
CID 57031612
Trans-2,6,6-trimethyl-1-crotonoyl-1,2-epoxycyclohexane
CID 5365829
(E)-1-[(1R,2R,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-2-en-1-one
CID 10954780
(3E)-4-[(1R,2R,6S)-1,3,3-Trimethyl-7-oxabicyclo[4.1.0]hept-2-yl]-3-buten-2-one
CID 11031057
(E)-4-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one
CID 11171812
(E)-1-[(1R,2R,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-2-en-1-one
CID 134917614
Bicyclo[3.2.2]non-3-en-2-one, 6,7-epoxy-
CID 533436

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-2-en-1-one (CID 10965729) is (E)-1-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-2-en-1-one is C/C=C/C(=O)[C@@H]1C(C)(C)CC[C@H]2O[C@@]12C.
What is the InChIKey of (E)-1-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-2-en-1-one?
The InChIKey is SNFIWEHPAPQDAW-BYNAWZOMSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-6-9(14)11-12(2,3)8-7-10-13(11,4)15-10/h5-6,10-11H,7-8H2,1-4H3/b6-5+/t10-,11-,13-/m1/s1.
What are the key properties of (E)-1-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-2-en-1-one?
(E)-1-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-2-en-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-2-en-1-one is sourced from PubChem (CID 10965729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).