(6R)-1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one

C12H14O3 — CID 130436895

IUPAC(6R)-1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one
SMILESCC(=O)/C=C/[C@]12OC1(C)CC(=O)C=C2C
InChIInChI=1S/C12H14O3/c1-8-6-10(14)7-11(3)12(8,15-11)5-4-9(2)13/h4-6H,7H2,1-3H3/b5-4+/t11?,12-/m1/s1
InChIKeyPDRZLYJKCIKVLP-XQCSSWMESA-N
MW206.24 g/mol
LogP1.58
Rot. Bonds2

About (6R)-1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one

(6R)-1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one (PubChem CID 130436895) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (6R)-1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one.

Molecular Properties

Compound Name(6R)-1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one
PubChem CID130436895
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(6R)-1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one
SMILESCC(=O)/C=C/[C@]12OC1(C)CC(=O)C=C2C
InChIInChI=1S/C12H14O3/c1-8-6-10(14)7-11(3)12(8,15-11)5-4-9(2)13/h4-6H,7H2,1-3H3/b5-4+/t11?,12-/m1/s1
InChIKeyPDRZLYJKCIKVLP-XQCSSWMESA-N
XLogP1.58
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,6-Trimethyl-1-(3-oxo-but-1-enyl)-7-oxa-bicyclo[4.1.0]hept-4-en-3-one
CID 5363805
2,2,4,4,7-Pentamethyl-1-oxaspiro[2.4]hept-6-en-5-one
CID 102235030
1,3,6-Trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 122384664
(E)-1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-2-en-1-one
CID 88782240
methyl (2Z,4E)-5-[(1R,6S)-2,6-dimethyl-4-oxo-7-oxabicyclo[4.1.0]hept-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 126628289
Ethane;6-ethyl-1,5-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one;propane
CID 143197082
1,5-Dimethyl-6-propan-2-yl-7-oxabicyclo[4.1.0]hept-4-en-3-one;ethane
CID 143197084
(1S,6R)-1,5,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 164013057
1-(2,2,6-Trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-2-en-1-one
CID 173442803
2,2,5,6-Tetramethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 10329660
(3R)-2,2,4,4-tetramethyl-1-oxaspiro[2.4]hept-6-en-5-one
CID 15744301
2,2-Dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 71372651

Frequently Asked Questions

What is the IUPAC name of (6R)-1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The IUPAC name of (6R)-1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one (CID 130436895) is (6R)-1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one.
What is the SMILES notation for (6R)-1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The canonical SMILES for (6R)-1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one is CC(=O)/C=C/[C@]12OC1(C)CC(=O)C=C2C.
What is the InChIKey of (6R)-1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The InChIKey is PDRZLYJKCIKVLP-XQCSSWMESA-N. The full InChI is InChI=1S/C12H14O3/c1-8-6-10(14)7-11(3)12(8,15-11)5-4-9(2)13/h4-6H,7H2,1-3H3/b5-4+/t11?,12-/m1/s1.
What are the key properties of (6R)-1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one?
(6R)-1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one has a molecular weight of 206.24 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one is sourced from PubChem (CID 130436895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).