1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

2.1.2 InChI

InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/t16-,18?,19+/m1/s1

2.1.3 InChI Key

ROVGZAWFACYCSP-MQBLHHJJSA-N

2.1.4 Canonical SMILES

CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=CC=C

2.1.5 Isomeric SMILES

CC1=C(C(=O)CC1OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C)C/C=C\C=C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Chembl563221

2. Schembl15978563

2.3 Create Date

2010-05-07

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₈O₃
Molecular Weight	328.4 g/mol
XLogP3	5.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	328.20384475 g/mol
Monoisotopic Mass	328.20384475 g/mol
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	642
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Pyrethrum