4-Oxahomoadamantan-5-one

CAT: 0926-FO67037-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0926-FO67037-01Size:250 mg

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CAS Number

21898-84-0

MDL Number

MFCD00184584

Smiles

C1C2CC3CC1CC (C2) OC3=O

Molecular Formula

C10H14O2

Molecular Weight

166.22 g/mol

Controlled

Chemical Information

4-Oxahomoadamantan-5-one

4-oxahomoadamantan-5-one is an epsilon-lactone.

CAS Number	21898-84-0
PubChem CID	556727
IUPAC Name	4-oxatricyclo[4.3.1.13,8]undecan-5-one
Molecular Formula	C10H14O2
Molecular Weight	166.22
XLogP	2
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	12
Formal Charge	0
Complexity	210

SMILES

C1C2CC3CC1CC(C2)OC3=O

InChI

InChI=1S/C10H14O2/c11-10-8-2-6-1-7(3-8)5-9(4-6)12-10/h6-9H,1-5H2

InChIKey

ZSCDRSWJZRRPGN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 21898-84-0

CID: 556727

Formula: C10H14O2

MW: 166.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	166.22
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	166.099379685
Monoisotopic Mass	166.099379685
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	210
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
BUP23222-01	4-Oxahomoadamantan-5-one
436946-01	5-Methylchroman-4-one
OR1065949-01	5-Bromothiochroman-4-one
JH296949	4-BROMONONAN-5-ONE
OR1058073-01	5-Bromochroman-4-one
OR88246	5-Bromoisochroman-4-one
437527-01	(5α) -4,4-Dimethylcholestan-3-one
PC2121	4,5,5,5-Tetrafluoro-4- (trifluoromethoxy) pentan-2-one
sc-356920	4,5,5,5-Tetrafluoro-4- (trifluoromethyl) pentan-2-one
OR24550	5,5,5-trichloro-4-hydroxypentan-2-one