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7′,8′-Dihydroobolactone

CAT: 0804-HY-N9701Size: 1 EachDry Ice: NoHazardous: No
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Description
7′,8′-Dihydroobolactone is a Phenols product that can be isolated from the leaves of Cryptocarya obovata.[1].
CAS Number
1240403-82-0
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/7-8-dihydroobolactone.html
Smiles
O=C(C1)C=C(CCC2=CC=CC=C2)O[C@@H]1C[C@@H]3OC(C=CC3)=O
Molecular Formula
C19H20O4
Molecular Weight
312.36
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

7',8'-Dihydroobolactone

7',8'-Dihydroobolactone has been reported in Cryptocarya obovata with data available.

CAS Number1240403-82-0
PubChem CID46911676
IUPAC Name(2R)-2-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-6-(2-phenylethyl)-2,3-dihydropyran-4-one
Molecular FormulaC19H20O4
Molecular Weight312.4
XLogP3.1
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count23
Formal Charge0
Complexity499
SMILES
C1C=CC(=O)O[C@H]1C[C@@H]2CC(=O)C=C(O2)CCC3=CC=CC=C3
InChI
InChI=1S/C19H20O4/c20-15-11-17(10-9-14-5-2-1-3-6-14)22-18(12-15)13-16-7-4-8-19(21)23-16/h1-6,8,11,16,18H,7,9-10,12-13H2/t16-,18+/m1/s1
InChIKey
GLFJXECVUDGKBE-AEFFLSMTSA-N
Chemical Structure
2D Structure
2D structure of 7',8'-Dihydroobolactone
CAS: 1240403-82-0
CID: 46911676
Formula: C19H20O4
MW: 312.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight312.4
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass312.13615911
Monoisotopic Mass312.13615911
Topological Polar Surface Area52.6 Ų
Heavy Atom Count23
Formal Charge0
Complexity499
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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