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Decalin

CAT: 0013-GTR19194776Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19194776Size:25 mg
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Description
Decalin (decahydronaphthalene) is a saturated bicyclic hydrocarbon and industrial solvent, commonly used in research for fuel additive formulations and as a solvent for resins. It serves as a non-aromatic model compound in various chemical studies. Note that it can form explosive peroxides upon prolonged exposure to air.
CAS Number
14727-56-1
Smiles
O (C) C=1C=C2[C@]3 (N4[C@] (C[C@@] (C3) (OC (=O) CCC=5C=CC (OC2=CC1OC) =CC5) [H]) (CCCC4) [H]) [H]
Molecular Formula
C26H31NO5
Molecular Weight
437.53
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(14S,15aS,21S)-10,11,15,15a,16,17,18,19-Octahydro-2,3-dimethoxy-6,9-etheno-14,21-methano-12H,14H,21H-pyrido(2,1-l)(1,9,13)benzodioxaazacyclohexadecin-12-one

Decaline is a macrolide.

CAS Number14727-56-1
PubChem CID167158
IUPAC Name(9S,15S,17S)-5,6-dimethoxy-2,18-dioxa-10-azapentacyclo[20.2.2.19,17.03,8.010,15]heptacosa-1(24),3,5,7,22,25-hexaen-19-one
Molecular FormulaC26H31NO5
Molecular Weight437.5
XLogP4.3
Topological Polar Surface Area57.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count32
Formal Charge0
Complexity636
SMILES
COC1=C(C=C2C(=C1)[C@@H]3C[C@H](C[C@H]4N3CCCC4)OC(=O)CCC5=CC=C(O2)C=C5)OC
InChI
InChI=1S/C26H31NO5/c1-29-24-15-21-22-14-20(13-18-5-3-4-12-27(18)22)32-26(28)11-8-17-6-9-19(10-7-17)31-23(21)16-25(24)30-2/h6-7,9-10,15-16,18,20,22H,3-5,8,11-14H2,1-2H3/t18-,20-,22-/m0/s1
InChIKey
PXXNTAGJWPJAGM-VCOUNFBDSA-N
Chemical Structure
2D Structure
2D structure of (14S,15aS,21S)-10,11,15,15a,16,17,18,19-Octahydro-2,3-dimethoxy-6,9-etheno-14,21-methano-12H,14H,21H-pyrido(2,1-l)(1,9,13)benzodioxaazacyclohexadecin-12-one
CAS: 14727-56-1
CID: 167158
Formula: C26H31NO5
MW: 437.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight437.5
XLogP34.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass437.22022309
Monoisotopic Mass437.22022309
Topological Polar Surface Area57.2 Ų
Heavy Atom Count32
Formal Charge0
Complexity636
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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