Ascolactone

CAT: 0926-HFB99543-04Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-HFB99543-04Size:50 mg

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CAS Number

757995-43-0

Smiles

CCCCCCCCCCCC1CC (C (C (=O) O1) O) O

Molecular Formula

C16H30O4

Molecular Weight

286.41 g/mol

Controlled

Chemical Information

(3S,4R)-dihydroxy-(6S)-undecyl-alpha-pyranone

(3S,4R)-dihydroxy-(6S)-undecyl-alpha-pyranone is a delta-lactone.

CAS Number	757995-43-0
PubChem CID	11380635
IUPAC Name	(3S,4R,6S)-3,4-dihydroxy-6-undecyloxan-2-one
Molecular Formula	C16H30O4
Molecular Weight	286.41
XLogP	4.7
Topological Polar Surface Area	66.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	10
Heavy Atom Count	20
Formal Charge	0
Complexity	267

SMILES

CCCCCCCCCCC[C@H]1C[C@H]([C@@H](C(=O)O1)O)O

InChI

InChI=1S/C16H30O4/c1-2-3-4-5-6-7-8-9-10-11-13-12-14(17)15(18)16(19)20-13/h13-15,17-18H,2-12H2,1H3/t13-,14+,15-/m0/s1

InChIKey

XICNXZCTTYOLCW-ZNMIVQPWSA-N

Chemical Structure

2D Structure

CAS: 757995-43-0

CID: 11380635

Formula: C16H30O4

MW: 286.41

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	286.41
XLogP3	4.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	10
Exact Mass	286.21440943
Monoisotopic Mass	286.21440943
Topological Polar Surface Area	66.8 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	267
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
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
441817-01	Ascolactone
207065-01	Ascolactone ((3S,4R,6S) -3,4-Dihydroxy-6-undecyltetrahydro-2H-pyran-2-one)