3D Mol Similar

Xanthoxyletin

Iupac Name：5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one

CAS No.: 84-99-1

Molecular Weight：258.273

Modify Date.: 2022-11-29 04:26

Introduction:

ChEBI: A natural product found in Clausena harmandiana.

Solid

Xanthoxyletin is a member of coumarins. It has a role as a metabolite.

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1. Names and Identifiers

: 1.1 Name; Xanthoxyletin; 1.2 Synonyms; 2H,8H-Benzo[1,2-b:5,4-b']dipyran-2-one, 5-methoxy-8,8-dimethyl- 2H,8H-Benzo[1,2-b:5,4-b′]dipyran-2-one, 5-methoxy-8,8-dimethyl- 2-Propenoic acid, 3-(7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-, δ-lactone 5-Methoxy-8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-2-one 5-Methoxy-8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-b′]dipyran-2-one 5-methoxy-8,8-dimethyl-pyrano[3,2-g]chromen-2-one 5-methoxy-8,8-dimethylpyrano[3,2-g]chromen-2-one NSC 35542 Xanthoxylin N Xanthoxyloin; View all

1.3 CAS No.: 84-99-1

1.4 CID: 66548

1.5 Molecular Formula: C15H14O4 (isomer)

1.6 Inchi: InChI=1S/C15H14O4/c1-15(2)7-6-10-12(19-15)8-11-9(14(10)17-3)4-5-13(16)18-11/h4-8H,1-3H3

1.7 InChIkey: JSJIIHRNDMLJGK-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1(C=CC2=C(O1)C=C3C(=C2OC)C=CC(=O)O3)C

1.9 Isomers Smiles: CC1(C=CC2=C(O1)C=C3C(=C2OC)C=CC(=O)O3)C

2. Properties

2.1 Density: 1.225

2.1 Melting point: 134-135 oC (ethanol )

2.1 Boiling point: 438.6°C at 760 mmHg

2.1 Refractive index: 1.57

2.1 Flash Point: 197.2°C

2.1 Precise Quality: 258.08900

2.1 PSA: 48.67000

2.1 logP: 2.98580

2.1 Solubility: Very 微溶 (0.12 g/L) (25 oC),

2.2 Appearance: Solid

2.3 Color/Form: Powder

2.4 Physical: Solid

2.5 Water Solubility: 1.55e-04 M

3. Use and Manufacturing

3.1 Definition: ChEBI: A natural product found in Clausena harmandiana. XanthoxyletinSupplier

4. NMR Spectrum

1H NMR : parameter in CDCl3

5. Synthesis Route

84-99-1Total: 16 Synthesis Route

541-47-9 142 Suppliers

84-99-1 11 Suppliers

Literatures:
Trost, Barry M.; Toste, F. Dean; Greenman, Kevin Journal of the American Chemical Society, 2003 , vol. 125, # 15 p. 4518 - 4526
Yield: null

883-09-0 2 Suppliers

84-99-1 11 Suppliers

Literatures:
Trost, Barry M.; Toste, F. Dean; Greenman, Kevin Journal of the American Chemical Society, 2003 , vol. 125, # 15 p. 4518 - 4526
Yield: null

108-73-6 209 Suppliers

84-99-1 11 Suppliers

Literatures:
Trost, Barry M.; Toste, F. Dean; Greenman, Kevin Journal of the American Chemical Society, 2003 , vol. 125, # 15 p. 4518 - 4526
Yield: null

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6. Precursor and Product

precursor:

3067-10-5

343228-39-7

54416-00-1

31525-75-4

17053-75-7

29373-14-6

7661-00-9

883-09-0

50386-17-9

676529-26-3

74794-29-9

53017-21-3

87702-68-9

541-47-9

76256-29-6

108-73-6

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7. Other Information

7.0 Mesh Entry Terms: xanthoxyletin

8. Computational chemical data

Molecular Weight: 258.273g/mol
Molecular Formula: C₁₅H₁₄O₄
Compound Is Canonicalized: True
XLogP3-AA: 2.8
Exact Mass: 258.08920892
Monoisotopic Mass: 258.08920892
Complexity: 437
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 44.8
Heavy Atom Count: 19
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACBAAAAGgAAAAAADESAmAIyDoAABACIAiDSCAACCAAgIAAIiAAGCMgMJyKEMBqCOiClwBUIqYeA4GwOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

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