1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3aR,4R,5R,6aS)-2-oxo-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

2.1.2 InChI

InChI=1S/C24H22O6/c25-17(15-28-18-9-5-2-6-10-18)11-12-19-20-13-23(26)29-22(20)14-21(19)30-24(27)16-7-3-1-4-8-16/h1-12,19-22H,13-15H2/b12-11+/t19-,20-,21-,22+/m1/s1

2.1.3 InChI Key

MSLKSGJPVJYHJO-JWVPBWIXSA-N

2.1.4 Canonical SMILES

C1C2C(CC(=O)O2)C(C1OC(=O)C3=CC=CC=C3)C=CC(=O)COC4=CC=CC=C4

2.1.5 Isomeric SMILES

C1[C@H]2[C@H](CC(=O)O2)[C@H]([C@@H]1OC(=O)C3=CC=CC=C3)/C=C/C(=O)COC4=CC=CC=C4

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl1345738

2. J-700394

3. (1r)-2beta-(3-oxo-4-phenoxy-1-butenyl)-3alpha-(benzoyloxy)-5alpha-hydroxycyclopentane-1alpha-acetic Acid Lactone

4. (1s,5r,6r,7r)-6-[(e)-3-oxo-4-phenoxy-1-butenyl]-7-benzoyloxy-2-oxabicyclo[3,3,0]octan-3-one

5. (3ar,4r,5r,6as)-2-oxo-4-((e)-3-oxo-4-phenoxybut-1-enyl)hexahydro-2h-cyclopent[b]furan-5-yl Benzoate

6. (3ar,4r,5r,6as)-2-oxo-4-((e)-3-oxo-4-phenoxybut-1-enyl)hexahydro-2h-cyclopenta[b]furan-5-yl Benzoate

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₂O₆
Molecular Weight	406.4 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	406.14163842 g/mol
Monoisotopic Mass	406.14163842 g/mol
Topological Polar Surface Area	78.9 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	659
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 51638-91-6

CAS 51638-91-6

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