1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(Z)-3-[(4S,7S,7aS)-2-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid

2.1.2 InChI

InChI=1S/C17H24O4/c1-9-5-6-13(7-10(2)17(19)20)16-11(3)15(8-14(9)16)21-12(4)18/h7,9,13-15H,5-6,8H2,1-4H3,(H,19,20)/b10-7-/t9-,13-,14-,15?/m0/s1

2.1.3 InChI Key

UKBXUZAGRCQHNS-RIYAXILHSA-N

2.1.4 Canonical SMILES

CC1CCC(C2=C(C(CC12)OC(=O)C)C)C=C(C)C(=O)O

2.1.5 Isomeric SMILES

C[C@H]1CC[C@H](C2=C(C(C[C@@H]12)OC(=O)C)C)/C=C(/C)\C(=O)O

2.2 Create Date

2011-05-03

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₄O₄
Molecular Weight	292.4 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	292.16745924 g/mol
Monoisotopic Mass	292.16745924 g/mol
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	515
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Acetoxyvalerenicacid