Pterodonoic acid

CAT: 0926-MCA45842-03Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-MCA45842-03Size:50 mg

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CAS Number

62458-42-8

Smiles

CC1=C2CC (CCC2 (CCC1=O) C) C (=C) C (=O) O

Molecular Formula

C15H20O3

Molecular Weight

248.32 g/mol

Controlled

Chemical Information

Pterodonoic acid

Pterodonoic acid has been reported in Artemisia herba-alba, Artemisia obtusiloba, and other organisms with data available.

CAS Number	62458-42-8
PubChem CID	11054003
IUPAC Name	2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid
Molecular Formula	C15H20O3
Molecular Weight	248.32
XLogP	2.5
Topological Polar Surface Area	54.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	18
Formal Charge	0
Complexity	458

SMILES

CC1=C2C[C@@H](CC[C@]2(CCC1=O)C)C(=C)C(=O)O

InChI

InChI=1S/C15H20O3/c1-9(14(17)18)11-4-6-15(3)7-5-13(16)10(2)12(15)8-11/h11H,1,4-8H2,2-3H3,(H,17,18)/t11-,15+/m1/s1

InChIKey

RDGFGQJFNSCICW-ABAIWWIYSA-N

Chemical Structure

2D Structure

CAS: 62458-42-8

CID: 11054003

Formula: C15H20O3

MW: 248.32

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	248.32
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	248.14124450
Monoisotopic Mass	248.14124450
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	458
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
FR11870-01	Ribonucleic acid free acid
G-3600-01	D-Glucuronic acid, free acid
HXC53910	Acid-PEG2-SS-PEG2-acid
HXC88802-01	(3R) -3-Aminodecanoic acid, trifluoroacetic acid
TSA90819-01	Glycosmisic acid
FK74528-01	Kaurenoic acid
FI37886	Isonicotinic acid
FI179943-01	Isodeoxycholic acid
YGA93275-01	Gambogenic acid
YEA13505-01	Uncaric acid

Catalog	Name
583095	Pterodonoic acid
OR1071368-01	Acid-apeg6-acid
MBS6083807-01	Medronic Acid (Methylenebiphosphonic Acid, Methylenediphosphonic Acid, Methanebisphosphonic Acid, Methanediphosphonic Acid, MDP)
L2500-01	Lipoic Acid (Thioctic Acid, (±) -α-Lipoic Acid)
041005	Cacodylic Acid (dimethylarsonic acid, dimethylarsinic acid)
MBS641082-01	Lipoic Acid (Thioctic Acid, Alpha Lipoic Acid)
275335-01	Ethylenediaminediacetic acid dipropionic acid
O8099-01	Oxalacetic Acid (Oxaloacetic acid)
MBS6036559-01	a-Lipoic Acid (Thioctic Acid)
MBS651473-01	Ambuic acid ((+)-Ambuic acid)