6-METHOXY-2,3,4,8B-TETRAHYDRO-1AH-1-OXA-BENZO[A]CYCLOPROPA[C]CYCLOHEPTENE structure

3D Mol Similar

6-METHOXY-2,3,4,8B-TETRAHYDRO-1AH-1-OXA-BENZO[A]CYCLOPROPA[C]CYCLOHEPTENE

: Iupac Name：10-methoxy-3-oxatricyclo[6.4.0.02,4]dodeca-1(8),9,11-triene; CAS No.: 120316-39-4; Molecular Weight：190.23836; Modify Date.: 2022-10-29 21:56

Request For Quotation

1. Names and Identifiers

: 1.1 Name; 6-METHOXY-2,3,4,8B-TETRAHYDRO-1AH-1-OXA-BENZO[A]CYCLOPROPA[C]CYCLOHEPTENE; 1.2 Synonyms; 2H-Benzo[3,4]cyclohept[1,2-b]oxirene, 1a,3,4,8b-tetrahydro-6-methoxy- 6-METHOXY-2,3,4,8B-TETRAHYDRO-1AH-1-OXA-BENZO[A]CYCLOPROPA[C]CYCLOHEPTENE

1.3 CAS No.: 120316-39-4

1.4 CID: 16244656

1.5 Molecular Formula: C12H14O2 (isomer)

1.6 Inchi: InChI=1S/C12H14O2/c1-13-9-5-6-10-8(7-9)3-2-4-11-12(10)14-11/h5-7,11-12H,2-4H2,1H3

1.7 InChIkey: LZFXIPBZDUSMBH-UHFFFAOYSA-N

1.8 Canonical Smiles: COC1=CC2=C(C=C1)C3C(O3)CCC2

1.9 Isomers Smiles: COC1=CC2=C(C=C1)C3C(O3)CCC2

2. Properties

2.1 Precise Quality: 190.09900

2.1 PSA: 21.76000

2.1 logP: 2.47140

3. Synthesis Route

120316-39-4Total: 1 Synthesis Route

93340-26-2

120316-39-4 1 Suppliers

Literatures:
Mandal, Asok N.; Bhattacharya, Sudin; Raychaudhuri, Swadesh R.; Chatterjee, Amareshwar Journal of Chemical Research, Miniprint, 1988 , # 11 p. 2856 - 2876
Yield: null

4. Precursor and Product

precursor:

93340-26-2

5. Computational chemical data

Molecular Weight: 190.23836g/mol
Molecular Formula: C₁₂H₁₄O₂
Compound Is Canonicalized: True
XLogP3-AA: 2.2
Exact Mass: 190.099379685
Monoisotopic Mass: 190.099379685
Complexity: 216
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 21.8
Heavy Atom Count: 14
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 2
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBwMAAAAAAAAAAAAAAAEgAAAAAAAAAwAAAABgASAAABAAAAGgAAAAAADBSgmAIyBoAABACAAiBCAAACCAAgIAAIiAAGCIgMJiKEMRqCMCAkwBEIqAeA4PwOoAABAAAQAABAAAIAACAAAAAAAAAAAA==