1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(1R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]acetic acid

2.1.2 InChI

InChI=1S/C15H26O5/c1-2-3-4-5-10(16)6-7-11-12(8-15(19)20)14(18)9-13(11)17/h6-7,10-14,16-18H,2-5,8-9H2,1H3,(H,19,20)/t10-,11?,12+,13+,14-/m0/s1

2.1.3 InChI Key

UCRYUXJCACOTHB-DDLFLNHLSA-N

2.1.4 Canonical SMILES

CCCCCC(C=CC1C(CC(C1CC(=O)O)O)O)O

2.1.5 Isomeric SMILES

CCCCC[C@@H](C=CC1[C@@H](C[C@@H]([C@@H]1CC(=O)O)O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 56188-04-6

2. 2-[(1r,3r,5s)-3,5-dihydroxy-2-[(3s)-3-hydroxyoct-1-enyl]cyclopentyl]acetic Acid

3. Dtxsid70971576

4. [3,5-dihydroxy-2-(3-hydroxyoct-1-en-1-yl)cyclopentyl]acetic Acid

2.3 Create Date

2012-07-12

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₆O₅
Molecular Weight	286.36 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	286.17802393 g/mol
Monoisotopic Mass	286.17802393 g/mol
Topological Polar Surface Area	98 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	328
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	1

CAS 56188-04-6