Spicifernin

CAT: 0013-GTR19277962-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19277962-01Size:1 mg

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Description

Spicifernin is a high-purity biochemical reagent suitable for biochemical experiments and drug synthesis research.

CAS Number

129514-40-5

Smiles

CCC (C) (C (=O) C[C@@H]1[C@@H] (C) [C@@] (C) (O) OC1=O) C (=O) OC

Molecular Formula

C14H22O6

Molecular Weight

286.32

Notes

For research use only.

Chemical Information

methyl 2-ethyl-4-[(3R,4R,5S)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate

Methyl 2-ethyl-4-[(3R,4R,5S)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate is a polyketide.

CAS Number	129514-40-5
PubChem CID	14630539
IUPAC Name	methyl 2-ethyl-4-[(3R,4R,5S)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate
Molecular Formula	C14H22O6
Molecular Weight	286.32
XLogP	1.3
Topological Polar Surface Area	89.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	20
Formal Charge	0
Complexity	431

SMILES

CCC(C)(C(=O)C[C@@H]1[C@H]([C@@](OC1=O)(C)O)C)C(=O)OC

InChI

InChI=1S/C14H22O6/c1-6-13(3,12(17)19-5)10(15)7-9-8(2)14(4,18)20-11(9)16/h8-9,18H,6-7H2,1-5H3/t8-,9-,13?,14+/m1/s1

InChIKey

VOYCJQSSBDMXNQ-YZGKFDMESA-N

Chemical Structure

2D Structure

CAS: 129514-40-5

CID: 14630539

Formula: C14H22O6

MW: 286.32

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	286.32
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	286.14163842
Monoisotopic Mass	286.14163842
Topological Polar Surface Area	89.9 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	431
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes