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12,14-Dichlorodehydroabietic acid

CAT: 0572-TRC-C895640-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C895640-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
65281-77-8
Synonyms
[1R-(1alpha,4abeta,10aalpha)]-6,8-dichloro-1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-Phenanthrenecarboxylic acid; (1R,4aS,10aR)-6,8-Dichloro-1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid
Hazard Statement
Harmful if swallowed; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
CC(C)c1c(Cl)cc2c(CC[C@H]3[C@@](C)(CCC[C@]23C)C(=O)O)c1Cl
Molecular Formula
C20H26Cl2O2
Molecular Weight
369.33
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

12,14-Dichlorodehydroabietic acid

structure in first source

CAS Number65281-77-8
PubChem CID47606
IUPAC Name(1R,4aS,10aR)-6,8-dichloro-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
Molecular FormulaC20H26Cl2O2
Molecular Weight369.3
XLogP6.8
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity508
SMILES
CC(C)C1=C(C=C2C(=C1Cl)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)Cl
InChI
InChI=1S/C20H26Cl2O2/c1-11(2)16-14(21)10-13-12(17(16)22)6-7-15-19(13,3)8-5-9-20(15,4)18(23)24/h10-11,15H,5-9H2,1-4H3,(H,23,24)/t15-,19-,20-/m1/s1
InChIKey
RKQWIQSTFSBVMQ-CDHQVMDDSA-N
Chemical Structure
2D Structure
2D structure of 12,14-Dichlorodehydroabietic acid
CAS: 65281-77-8
CID: 47606
Formula: C20H26Cl2O2
MW: 369.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight369.3
XLogP36.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass368.1309855
Monoisotopic Mass368.1309855
Topological Polar Surface Area37.3 Ų
Heavy Atom Count24
Formal Charge0
Complexity508
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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