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O-Acetyl Tramadol

CAT: 0572-TRC-A189220-2.5GSize: 2.5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-A189220-2.5GSize:2.5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1413642-27-9
Hazard Statement
No Data Available
Smiles
COc1cccc(c1)[C@]2(CCCC[C@H]2CN(C)C)OC(=O)C
Molecular Formula
C18 H27 N O3
Molecular Weight
305.412
InChI
InChI=1S/C18H27NO3/c1-14(20)22-18(15-9-7-10-17(12-15)21-4)11-6-5-8-16(18)13-19(2)3/h7,9-10,12,16H,5-6,8,11,13H2,1-4H3/t16-,18-/m0/s1
Additionnal Information
IUPAC name: [(1R,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate
Shipping Conditions
Room Temperature

Chemical Information

O-Acetyl Tramadol
CAS Number1413642-27-9
PubChem CID54047851
IUPAC Name[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate
Molecular FormulaC18H27NO3
Molecular Weight305.4
XLogP3.2
Topological Polar Surface Area38.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count22
Formal Charge0
Complexity371
SMILES
CC(=O)O[C@@]1(CCCC[C@@H]1CN(C)C)C2=CC(=CC=C2)OC
InChI
InChI=1S/C18H27NO3/c1-14(20)22-18(15-9-7-10-17(12-15)21-4)11-6-5-8-16(18)13-19(2)3/h7,9-10,12,16H,5-6,8,11,13H2,1-4H3/t16-,18+/m1/s1
InChIKey
LQUPISJKOHCHAY-AEFFLSMTSA-N
Chemical Structure
2D Structure
2D structure of O-Acetyl Tramadol
CAS: 1413642-27-9
CID: 54047851
Formula: C18H27NO3
MW: 305.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight305.4
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass305.19909372
Monoisotopic Mass305.19909372
Topological Polar Surface Area38.8 Ų
Heavy Atom Count22
Formal Charge0
Complexity371
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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