(−) -trans-C75

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CAS Number

1234694-22-4

Chemical Information

(2S,3R)-4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid

(2S,3R)-C75 is a 4-methylidene-2-octyl-5-oxotetrahydrofuran-3-carboxylic acid that has 2S,3R-configuration. It is an enantiomer of a (2R,3S)-C75.

CAS Number	1234694-22-4
PubChem CID	6482234
IUPAC Name	(2S,3R)-4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid
Molecular Formula	C14H22O4
Molecular Weight	254.32
XLogP	4
Topological Polar Surface Area	63.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Heavy Atom Count	18
Formal Charge	0
Complexity	322

SMILES

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

InChI

InChI=1S/C14H22O4/c1-3-4-5-6-7-8-9-11-12(13(15)16)10(2)14(17)18-11/h11-12H,2-9H2,1H3,(H,15,16)/t11-,12+/m0/s1

InChIKey

VCWLZDVWHQVAJU-NWDGAFQWSA-N

Chemical Structure

2D Structure

CAS: 1234694-22-4

CID: 6482234

Formula: C14H22O4

MW: 254.32

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	254.32
XLogP3	4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	254.15180918
Monoisotopic Mass	254.15180918
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	322
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
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-202511	C75 (racemic)
sc-202511B	C75 (racemic)
sc-202511A	C75 (racemic)
sc-251286	Trans, trans-Dibenzylideneacetone
sc-258277	Trans, trans-Farnesol
sc-251288	Trans, trans, trans-1,5,9-Cyclododecatriene
sc-220317	(trans, trans) -Abscisic Acid
sc-251287A	Trans, trans-Muconic acid
sc-237230	Trans, trans-Farnesyl chloride
sc-237229	Trans, trans-Farnesyl acetate