4-Benzo[1,3]dioxol-5-yl-4-hydroxycyclohexanone

CAT: 0024-sc-277107Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-277107Size:10 mg

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CAS Number

150019-57-1

Chemical Information

4-Benzo[1,3]dioxol-5-yl-4-hydroxycyclohexanone

CAS Number	150019-57-1
PubChem CID	15199689
IUPAC Name	4-(1,3-benzodioxol-5-yl)-4-hydroxycyclohexan-1-one
Molecular Formula	C13H14O4
Molecular Weight	234.25
XLogP	1.1
Topological Polar Surface Area	55.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	17
Formal Charge	0
Complexity	305

SMILES

C1CC(CCC1=O)(C2=CC3=C(C=C2)OCO3)O

InChI

InChI=1S/C13H14O4/c14-10-3-5-13(15,6-4-10)9-1-2-11-12(7-9)17-8-16-11/h1-2,7,15H,3-6,8H2

InChIKey

ISBCBGZLNXQEEF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 150019-57-1

CID: 15199689

Formula: C13H14O4

MW: 234.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	234.25
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	234.08920892
Monoisotopic Mass	234.08920892
Topological Polar Surface Area	55.8 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	305
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
sc-269105	Ethyl 4-benzo[1,3]dioxol-5-yl-benzoate
sc-312503	3-Benzo[1,3]dioxol-5-yl-4-phenyl-butylamine
sc-287832A	2-Benzo[1,3]dioxol-5-yl-thiazole-4-carbaldehyde
sc-287832	2-Benzo[1,3]dioxol-5-yl-thiazole-4-carbaldehyde
sc-336321	4-Benzo[1,3]dioxol-5-yl-thiazol-2-ylamine
sc-326160	Benzo[1,3]dioxol-5-yl-pyridin-4-ylmethyl-amine
sc-338129	N- (4-Benzo[1,3]dioxol-5-yl-thiazol-2-yl) -guanidine
sc-315960	4-Benzo[1,3]dioxol-5-yl-thiazol-2-ylamine hydrobromide
sc-314859	4- (Benzo[1,3]dioxol-5-yloxy) -phenylamine
sc-289925	4-Benzo[1,3]dioxol-5-ylmethyl-piperidine

Catalog	Name
BUP23801-01	4-Benzo[1,3]dioxol-5-yl-thiazol-2-yl amine
KHA61391	4-Benzo[1,3]dioxol-5-yl-thiazol-2-yl-amine
ZFB55399-01	Benzo[1,3]dioxol-5-yl-pyridin-4-ylmethyl-amine
OR321501-01	4- (Benzo[d][1,3]dioxol-5-yl) piperidine hydrochloride
OR1050176-01	Benzo[d][1,3]dioxol-5-yl (4-hydroxypiperidin-1-yl) methanone
OR1058457-01	1- (Benzo[d][1,3]dioxol-4-yl) ethanone
OR1084575-01	1- (4- (methylthio) benzo[d][1,3]dioxol-5-yl) ethanone
OR1087606-01	Benzo[d][1,3]dioxol-4-yl (cyclopropyl) methanone
JDA43478-01	2- (Benzo[D][1,3]dioxol-4-yl) acetonitrile
DDA49859-01	3-Benzo[1,3]dioxol-5-yl-propylamine