(R, S) -Equol-d4 (major)

CAT: 0926-RYB46913-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-RYB46913-01Size:25 mg

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CAS Number

1216469-13-4

Smiles

C1C (COC2=C1C=CC (=C2) O) C3=CC=C (C=C3) O

Molecular Formula

C15H10D4O3

Molecular Weight

246.29 g/mol

Controlled

Chemical Information

(R,S)-Equol-d4 (Major)(Mixture of Diastereomers)

CAS Number	1216469-13-4
PubChem CID	45039147
IUPAC Name	2,3,4,4-tetradeuterio-3-(4-hydroxyphenyl)-2H-chromen-7-ol
Molecular Formula	C15H14O3
Molecular Weight	246.29
XLogP	3
Topological Polar Surface Area	49.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	18
Formal Charge	0
Complexity	273

SMILES

[2H]C1C(C(C2=C(O1)C=C(C=C2)O)([2H])[2H])([2H])C3=CC=C(C=C3)O

InChI

InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/i7D2,9D,12D

InChIKey

ADFCQWZHKCXPAJ-YHBSYLJLSA-N

Chemical Structure

2D Structure

CAS: 1216469-13-4

CID: 45039147

Formula: C15H14O3

MW: 246.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	246.29
XLogP3	3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	246.119401288
Monoisotopic Mass	246.119401288
Topological Polar Surface Area	49.7 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	273
Isotope Atom Count	4
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
FE22778-01	R, S-Equol
FE139179-01	R-Equol
FE22777-01	(S) -Equol
FS27772-01	R, S equol 4'-sulfate sodium salt
ME07209-01	R, S-Equol 7-b-D-glucuronide sodium salt
IVB71296-01	Letrozole-d4 (major)
FD22249-01	(S) -4',7-Dimethyl equol
SYB71854-01	R- (-) -Manidipine-d4
UCA53361-01	6-Hydroxy melatonin-d4 (major)
FR73595-01	R-S-R

Catalog	Name
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