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Cleroindicin D

CAT: 0804-HY-N3600Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-N3600Size:1 Each
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Description
Cleroindicin D is a Miscellaneous product that can be isolated from the herbs of Clerodendrum indicum[1].
CAS Number
189264-45-7
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/cleroindicin-d.html
Smiles
O[C@]12[C@](OCC2)([H])CC(C[C@@H]1O)=O
Molecular Formula
C8H12O4
Molecular Weight
172.18
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Cleroindicin D

structure in first source

CAS Number189264-45-7
PubChem CID23730744
IUPAC Name(3aR,4R,7aR)-3a,4-dihydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one
Molecular FormulaC8H12O4
Molecular Weight172.18
XLogP-1.7
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count12
Formal Charge0
Complexity215
SMILES
C1CO[C@H]2[C@@]1([C@@H](CC(=O)C2)O)O
InChI
InChI=1S/C8H12O4/c9-5-3-6(10)8(11)1-2-12-7(8)4-5/h6-7,10-11H,1-4H2/t6-,7-,8-/m1/s1
InChIKey
DDRIMXADTYBMJR-BWZBUEFSSA-N
Chemical Structure
2D Structure
2D structure of Cleroindicin D
CAS: 189264-45-7
CID: 23730744
Formula: C8H12O4
MW: 172.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight172.18
XLogP3-1.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass172.07355886
Monoisotopic Mass172.07355886
Topological Polar Surface Area66.8 Ų
Heavy Atom Count12
Formal Charge0
Complexity215
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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