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Methyl Dehydroabietate

CAT: 0572-TRC-M271920-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-M271920-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1235-74-1
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CCc3ccccc23
Molecular Formula
C18 H24 O2
Molecular Weight
272.38
InChI
InChI=1S/C18H24O2/c1-17-11-6-12-18(2,16(19)20-3)15(17)10-9-13-7-4-5-8-14(13)17/h4-5,7-8,15H,6,9-12H2,1-3H3/t15-,17-,18-/m1/s1
Additionnal Information
IUPAC name: methyl (1R,4aS,10aR)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Methyl Dehydroabietate

Methyl dehydroabietate is a diterpenoid.

CAS Number1235-74-1
PubChem CID14697
IUPAC Namemethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
Molecular FormulaC21H30O2
Molecular Weight314.5
XLogP5.9
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count23
Formal Charge0
Complexity457
SMILES
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)OC)C
InChI
InChI=1S/C21H30O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20-,21-/m1/s1
InChIKey
PGZCJOPTDHWYES-HMXCVIKNSA-N
Chemical Structure
2D Structure
2D structure of Methyl Dehydroabietate
CAS: 1235-74-1
CID: 14697
Formula: C21H30O2
MW: 314.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight314.5
XLogP35.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass314.224580195
Monoisotopic Mass314.224580195
Topological Polar Surface Area26.3 Ų
Heavy Atom Count23
Formal Charge0
Complexity457
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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