(E)-4-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one

C13H20O2 — CID 11171812

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

About (E)-4-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one

(E)-4-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one (PubChem CID 11171812) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (E)-4-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one
PubChem CID11171812
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(E)-4-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one
SMILESCC(=O)/C=C/[C@@H]1C(C)(C)CC[C@H]2O[C@@]12C
InChIInChI=1S/C13H20O2/c1-9(14)5-6-10-12(2,3)8-7-11-13(10,4)15-11/h5-6,10-11H,7-8H2,1-4H3/b6-5+/t10-,11-,13+/m1/s1
InChIKeyODMUHAHUBCUABS-DKNZFQGMSA-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)-4-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

beta-Ionone epoxide
CID 5352481
5,6-Epoxy-beta-ionone
CID 90899
4-(1,3,3-Trimethyl-7-oxabicyclo[4.1.0]hept-2-yl)-3-buten-2-one
CID 11041982
3-Buten-2-one, 4-(5,5-dimethyl-1-oxaspiro[2.5]oct-4-yl)
CID 5363411
3-Buten-2-ol, 2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]hept-2-yl)-
CID 5363622
4-(1,3,3-Trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-one
CID 57031612
3-Buten-2-one, 4-(2,2,6-trimethyl-7-oxabicyclo(4.1.0)hept-1-yl)-, (E)-
CID 10798423
Trans-beta-ionone-5,6-epoxyde
CID 6430868
(E)-1-[(1R,2R,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-2-en-1-one
CID 10954780
(E)-1-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-2-en-1-one
CID 10965729
(3E)-4-[(1R,2R,6S)-1,3,3-Trimethyl-7-oxabicyclo[4.1.0]hept-2-yl]-3-buten-2-one
CID 11031057
(E)-1-[(1R,2R,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-2-en-1-one
CID 134917614

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one (CID 11171812) is (E)-4-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one is CC(=O)/C=C/[C@@H]1C(C)(C)CC[C@H]2O[C@@]12C.
What is the InChIKey of (E)-4-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one?
The InChIKey is ODMUHAHUBCUABS-DKNZFQGMSA-N. The full InChI is InChI=1S/C13H20O2/c1-9(14)5-6-10-12(2,3)8-7-11-13(10,4)15-11/h5-6,10-11H,7-8H2,1-4H3/b6-5+/t10-,11-,13+/m1/s1.
What are the key properties of (E)-4-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one?
(E)-4-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-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)-4-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one is sourced from PubChem (CID 11171812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).