Isosaxalin

CAT: 0926-FCA48186-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-FCA48186-02Size:25 mg

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CAS Number

55481-86-2

MDL Number

MFCD20260616

Smiles

CC (C) (C (COC1=C2C (=CC3=C1OC=C3) C=CC (=O) O2) O) Cl

Molecular Formula

C16H15ClO5

Molecular Weight

322.74 g/mol

Controlled

Chemical Information

Isosaxalin

CAS Number	55481-86-2
PubChem CID	511359
IUPAC Name	9-(3-chloro-2-hydroxy-3-methylbutoxy)furo[3,2-g]chromen-7-one
Molecular Formula	C16H15ClO5
Molecular Weight	322.74
XLogP	2.5
Topological Polar Surface Area	68.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	22
Formal Charge	0
Complexity	463

SMILES

CC(C)(C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)Cl

InChI

InChI=1S/C16H15ClO5/c1-16(2,17)11(18)8-21-15-13-10(5-6-20-13)7-9-3-4-12(19)22-14(9)15/h3-7,11,18H,8H2,1-2H3

InChIKey

VNNTVHKCIBWHDR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 55481-86-2

CID: 511359

Formula: C16H15ClO5

MW: 322.74

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	322.74
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	322.0608013
Monoisotopic Mass	322.0608013
Topological Polar Surface Area	68.9 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	463
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
TB00745	Isosaxalin
MBS5790664	Isosaxalin; Heraclenol