Edunol

CAT: 0926-XE161731-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-XE161731-02Size:5 mg

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CAS Number

37706-60-8

Synonyms

3-Hydroxy-8,9-methylenedioxy-2-prenylpterocarpan; (+) -Edunol; Edunol (pterocarpan)

Smiles

CC (=CCC1=CC2=C (C=C1O) OC[C@H]3[C@@H]2OC4=CC5=C (C=C34) OCO5) C

Molecular Formula

C21H20O5

Molecular Weight

352.38 g/mol

Controlled

Chemical Information

Edunol

a prenylated pterocarpan; isolated from the roots of Brongniartia podalyrioides; RN given refers to (6aS-cis)-isomer; structure given in first source

CAS Number	37706-60-8
PubChem CID	21676224
IUPAC Name	(1S,12S)-15-(3-methylbut-2-enyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol
Molecular Formula	C21H20O5
Molecular Weight	352.4
XLogP	4.4
Topological Polar Surface Area	57.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	26
Formal Charge	0
Complexity	559

SMILES

CC(=CCC1=CC2=C(C=C1O)OC[C@H]3[C@@H]2OC4=CC5=C(C=C34)OCO5)C

InChI

InChI=1S/C21H20O5/c1-11(2)3-4-12-5-14-17(7-16(12)22)23-9-15-13-6-19-20(25-10-24-19)8-18(13)26-21(14)15/h3,5-8,15,21-22H,4,9-10H2,1-2H3/t15-,21-/m1/s1

InChIKey

UFBHHWPUVXVFRG-QVKFZJNVSA-N

Chemical Structure

2D Structure

CAS: 37706-60-8

CID: 21676224

Formula: C21H20O5

MW: 352.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	352.4
XLogP3	4.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	352.13107373
Monoisotopic Mass	352.13107373
Topological Polar Surface Area	57.2 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	559
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
MBS5811962	Edunol