(3aS,4R,5S,6aR)-Hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one - CAS 76704-05-7

Name: (3aS,4R,5S,6aR)-Hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB035681
Product Name:	(3aS,4R,5S,6aR)-Hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one
CAS:	76704-05-7
Synonyms:	[3aS-(3aα,4α,5β,6aα)]-Hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one; Bimatoprost Impurity 8; Corey lactone Diol; Baraclude(R); (1S,3R,4S)-9-[4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]guanine; (3aS,4R,5S,6aR)-(+)-Hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one; 2-amino-9-((1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl)-6,9-dihydro-3H-purin-6-one

Technical Data

IUPAC Name:	(3aS,4R,5S,6aR)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
Description:	(3aS,4R,5S,6aR)-Hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one is one of bimatoprost impurities. Bimatoprost is a prostaglandin analog used topically (as eye drops) to control the progression of glaucoma and in the management of ocular hypertension.
Molecular Weight:	172.18
Molecular Formula:	C8H12O4
Canonical SMILES:	C1C(C(C2C1OC(=O)C2)CO)O
InChI:	InChI=1S/C8H12O4/c9-3-5-4-1-8(11)12-7(4)2-6(5)10/h4-7,9-10H,1-3H2/t4-,5-,6-,7+/m0/s1
InChI Key:	VYTZWRCSPHQSFX-ZTYPAOSTSA-N
Boiling Point:	406.6±25.0 °C (Predicted)
Melting Point:	114-118 °C
Purity:	≥ 98 %
Density:	1.365 g/cm³ (Predicted)
Storage:	-20 °C
MDL:	MFCD00274285
LogP:	-0.70880

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Complexity:	203
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	4
Defined Bond Stereocenter Count:	0
Exact Mass:	172.07355886
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	172.07355886
Rotatable Bond Count:	1
Topological Polar Surface Area:	66.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.2