Trypacidin

CAT: 0926-BAA90029-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-BAA90029-02Size:5 mg

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CAS Number

1900-29-4

Smiles

CC1=CC2=C (C (=C1) OC) C (=O) C3 (O2) C (=CC (=O) C=C3OC) C (=O) OC

Molecular Formula

C18H16O7

Molecular Weight

344.3 g/mol

Controlled

Chemical Information

Trypacidin

Trypacidin has been reported in Aspergillus fumigatus and Rumex with data available.

CAS Number	1900-29-4
PubChem CID	3035292
IUPAC Name	methyl 4,5'-dimethoxy-6-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate
Molecular Formula	C18H16O7
Molecular Weight	344.3
XLogP	1.5
Topological Polar Surface Area	88.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Heavy Atom Count	25
Formal Charge	0
Complexity	677

SMILES

CC1=CC2=C(C(=C1)OC)C(=O)C3(O2)C(=CC(=O)C=C3OC)C(=O)OC

InChI

InChI=1S/C18H16O7/c1-9-5-12(22-2)15-13(6-9)25-18(16(15)20)11(17(21)24-4)7-10(19)8-14(18)23-3/h5-8H,1-4H3

InChIKey

KMZYINVXZDQCKC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1900-29-4

CID: 3035292

Formula: C18H16O7

MW: 344.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	344.3
XLogP3	1.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	344.08960285
Monoisotopic Mass	344.08960285
Topological Polar Surface Area	88.1 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	677
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
BA2203-1	Trypacidin