2 (5H) -Furanone

CAT: 0926-MFA80997-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-MFA80997-01Size:10 mg

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CAS Number

137809-97-3

MDL Number

MFCD23103621

Smiles

C1C (=C (C (=O) O1) CC2=CC3=C (C=C2) OCO3) CC4=CC5=C (C=C4) OCO5

Molecular Formula

C20H16O6

Molecular Weight

352.3 g/mol

Controlled

Chemical Information

2(5H)-Furanone, 3,4-bis(1,3-benzodioxol-5-ylmethyl)-

2,3-Bis(3,4-methylenedioxybenzyl)but-2-en-4-olide has been reported in Hyptis capitata and Zanthoxylum nitidum with data available.

CAS Number	137809-97-3
PubChem CID	11851336
IUPAC Name	3,4-bis(1,3-benzodioxol-5-ylmethyl)-2H-furan-5-one
Molecular Formula	C20H16O6
Molecular Weight	352.3
XLogP	3.2
Topological Polar Surface Area	63.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	26
Formal Charge	0
Complexity	587

SMILES

C1C(=C(C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C20H16O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8H,5-6,9-11H2

InChIKey

DQUXXEYAJDQQTP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 137809-97-3

CID: 11851336

Formula: C20H16O6

MW: 352.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	352.3
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	352.09468823
Monoisotopic Mass	352.09468823
Topological Polar Surface Area	63.2 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	587
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
AAA73046-01	5-Dodecyldihydro-2 (3H) -furanone
EAA97155-01	3-Chloro-2,4 (3H,5H) -furandione
FD21979-01	Dihydro-3- (3-pyridoyl) -2- (3H) -furanone
FH30957-01	4-Hydroxy-2,5-dimethyl-3 (2H) -furanone
FD149261	(R) - (-) -Dihydro-5- (hydroxymethyl) furanone
FE45219	5-Ethyl-4-hydroxy-2-methyl-3 (2H) -furanone
FH45221-01	4-Hydroxy-5-methyl-3-furanone
VFA43909	4-Tributylstannyl-5H-furan-2-one
ZFA41841	3,4-Dibromofuran-2 (5H) -one
AAA26127	5H-chromeno[2,3-b]pyridine