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Rac-Enterodiol

CAT: 1596-AR-E09893-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-E09893-02Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
77756-22-0
Molecular Formula
C18H22O4
Molecular Weight
302.37
API Name
Enterodiol

Chemical Information

Enterodiol

Enterodiol is a lignan.

CAS Number77756-22-0
PubChem CID115089
IUPAC Name(2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol
Molecular FormulaC18H22O4
Molecular Weight302.4
XLogP2.6
Topological Polar Surface Area80.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count22
Formal Charge0
Complexity279
SMILES
C1=CC(=CC(=C1)O)C[C@@H](CO)[C@@H](CC2=CC(=CC=C2)O)CO
InChI
InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1
InChIKey
DWONJCNDULPHLV-HOTGVXAUSA-N
Chemical Structure
2D Structure
2D structure of Enterodiol
CAS: 77756-22-0
CID: 115089
Formula: C18H22O4
MW: 302.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight302.4
XLogP32.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass302.15180918
Monoisotopic Mass302.15180918
Topological Polar Surface Area80.9 Ų
Heavy Atom Count22
Formal Charge0
Complexity279
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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TRC-E558942-25MGrac Enterodiol-13C3
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