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7-Oxohinokinin

CAT: 0804-HY-N2758Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-N2758Size:1 Each
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Description
7-Oxohinokinin is a Lignans product that can be isolated from the heartwoods of Chamaecyparis obtusa[1].
CAS Number
130837-92-2
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/7-oxohinokinin.html
Smiles
O=C([C@@H]1[C@H](COC1=O)CC2=CC3=C(OCO3)C=C2)C4=CC5=C(OCO5)C=C4
Molecular Formula
C20H16O7
Molecular Weight
368.34
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

7-Oxohinokinin

(3S,4R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2H-1,3-benzodioxole-5-carbonyl)oxolan-2-one has been reported in Calocedrus formosana, Juniperus chinensis, and Chamaecyparis obtusa with data available.

CAS Number130837-92-2
PubChem CID14757943
IUPAC Name(3S,4R)-3-(1,3-benzodioxole-5-carbonyl)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
Molecular FormulaC20H16O7
Molecular Weight368.3
XLogP3.3
Topological Polar Surface Area80.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity593
SMILES
C1[C@@H]([C@H](C(=O)O1)C(=O)C2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C20H16O7/c21-19(12-2-4-15-17(7-12)27-10-25-15)18-13(8-23-20(18)22)5-11-1-3-14-16(6-11)26-9-24-14/h1-4,6-7,13,18H,5,8-10H2/t13-,18-/m0/s1
InChIKey
NJTZMJYMSGEBJC-UGSOOPFHSA-N
Chemical Structure
2D Structure
2D structure of 7-Oxohinokinin
CAS: 130837-92-2
CID: 14757943
Formula: C20H16O7
MW: 368.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight368.3
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass368.08960285
Monoisotopic Mass368.08960285
Topological Polar Surface Area80.3 Ų
Heavy Atom Count27
Formal Charge0
Complexity593
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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