Arenol

CAT: 0926-HBA27451-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-HBA27451-01Size:10 mg

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CAS Number

32274-51-4

Smiles

CC1=C (OC (=O) C (=C1O) CC2=C (C (=C (C (=C2O) O) C (=O) C) CC=C (C) C) O) C

Molecular Formula

C21H24O7

Molecular Weight

388.4 g/mol

Controlled

Chemical Information

Arenol

Arenol has been reported in Helichrysum stoechas with data available.

CAS Number	32274-51-4
PubChem CID	71436959
IUPAC Name	3-[[4-acetyl-2,3,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one
Molecular Formula	C21H24O7
Molecular Weight	388.4
XLogP	3.5
Topological Polar Surface Area	124
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	28
Formal Charge	0
Complexity	742

SMILES

CC1=C(OC(=O)C(=C1O)CC2=C(C(=C(C(=C2O)O)C(=O)C)CC=C(C)C)O)C

InChI

InChI=1S/C21H24O7/c1-9(2)6-7-13-16(11(4)22)20(26)19(25)14(18(13)24)8-15-17(23)10(3)12(5)28-21(15)27/h6,23-26H,7-8H2,1-5H3

InChIKey

BGLAMXJBTZOWLK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 32274-51-4

CID: 71436959

Formula: C21H24O7

MW: 388.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	388.4
XLogP3	3.5
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	388.15220310
Monoisotopic Mass	388.15220310
Topological Polar Surface Area	124 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	742
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
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
FC11778-01	Calix[6]arene
FC06405-01	Calix[4]arene
IDA93303-01	Calix[5]arene
FS62101-01	4-Sulfocalix[6]arene
FT59574-01	4-tert-Butylcalix[5]arene
FB09800-01	4-tert-Butylcalix[8]arene
FB09799-01	4-tert-Butylcalix[6]arene
FB03550-01	4-tert-Butylcalix[4]arene
FS62100	P-Sulfonatocalix[4]arene hydrate
FT05936-01	4-tert-Butylcalix[4]arene-tetraacetic acid tetraethyl ester

Catalog	Name
TRC-A767400-100MG	Arenol