Pinosylvic acid

CAT: 0127-BUP20697-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP20697-01Size:5 mg

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CAS Number

34753-46-3

Smiles

O1CC(OC12C=3C=CC=CC3CCC=4C=CC=CC42)CN(C)C

Chemical Information

Ciheptolane

CAS Number	34753-46-3
PubChem CID	115697
IUPAC Name	N,N-dimethyl-1-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-4-ylmethanamine
Molecular Formula	C20H23NO2
Molecular Weight	309.4
XLogP	3.2
Topological Polar Surface Area	21.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	23
Formal Charge	0
Complexity	386

SMILES

CN(C)CC1COC2(O1)C3=CC=CC=C3CCC4=CC=CC=C24

InChI

InChI=1S/C20H23NO2/c1-21(2)13-17-14-22-20(23-17)18-9-5-3-7-15(18)11-12-16-8-4-6-10-19(16)20/h3-10,17H,11-14H2,1-2H3

InChIKey

QZYFQEXKWXCXJQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 34753-46-3

CID: 115697

Formula: C20H23NO2

MW: 309.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	309.4
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	309.172878976
Monoisotopic Mass	309.172878976
Topological Polar Surface Area	21.7 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	386
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
BUP10726-01	Pinosylvin
OR1071368-01	Acid-apeg6-acid
BIM1576-01	Okadaic acid, free acid
BIF6400-01	Fusidic acid, free acid
BIFK0050-01	Carnosic Acid, Free Acid
BIPG1005-01	Acid-PEG3-SS-PEG3-Acid
BIPG1004-01	Acid-PEG2-SS-PEG2-Acid
BIPG1007-01	Acid-PEG6-SS-PEG6-Acid
BUP24145-01	Pinosylvin monomethyl ether
OR1076924-01	Chenodeoxycholic Acid Impurity 1; Allochenodeoxycholic Acid

Catalog	Name
T201918-01	Pinosylvic acid
M2859	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)
P0320-01	Polyinosinic Acid-Polycytidylic Acid