Prostaglandin Impurity 10

CAT: 1299-RM-P151470-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-P151470-01Size:10 mg

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CAS Number

74842-93-6

Synonyms

(1S,2R,3aR,6aS) -1- (hydroxymethyl) -5-oxooctahydropentalen-2-yl benzoate

Molecular Formula

C16H18O4

Molecular Weight

274.32

Target Alternative Name

Prostaglandin

Product Name Synonym

(1S,2R,3aR,6aS) -1- (hydroxymethyl) -5-oxooctahydropentalen-2-yl benzoate

Chemical Information

2(1H)-Pentalenone, 5-(benzoyloxy)hexahydro-4-(hydroxymethyl)-, (3aS-(3aalpha,4alpha,5beta,6aalpha))-

CAS Number	74842-93-6
PubChem CID	22822074
IUPAC Name	[(1S,2R,3aR,6aS)-1-(hydroxymethyl)-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] benzoate
Molecular Formula	C16H18O4
Molecular Weight	274.31
XLogP	1.5
Topological Polar Surface Area	63.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	20
Formal Charge	0
Complexity	386

SMILES

C1[C@@H]2CC(=O)C[C@@H]2[C@H]([C@@H]1OC(=O)C3=CC=CC=C3)CO

InChI

InChI=1S/C16H18O4/c17-9-14-13-8-12(18)6-11(13)7-15(14)20-16(19)10-4-2-1-3-5-10/h1-5,11,13-15,17H,6-9H2/t11-,13-,14+,15+/m0/s1

InChIKey

IFCJCYGBDIDFBS-SPWCGHHHSA-N

Chemical Structure

2D Structure

CAS: 74842-93-6

CID: 22822074

Formula: C16H18O4

MW: 274.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	274.31
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	274.12050905
Monoisotopic Mass	274.12050905
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	386
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes