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1beta-Hydroxytorilin

CAT: 0013-GTR19182729Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19182729Size:5 mg
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Description
1beta-Hydroxytorilin
CAS Number
509078-16-4
Smiles
C\C=C (\C) C (=O) O[C@@H]1C[C@H] (C) [C@]2 (O) CC (=O) C (C) =C2C[C@@H]1C (C) (C) OC (C) =O
Molecular Formula
C22H32O6
Molecular Weight
392.49
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

1beta-Hydroxytorilin

1beta-Hydroxytorilin has been reported in Torilis japonica, Ulmus davidiana, and Ulmus davidiana var. japonica with data available.

CAS Number509078-16-4
PubChem CID16721065
IUPAC Name[(5S,6R,8S,8aS)-5-(2-acetyloxypropan-2-yl)-8a-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-6-yl] (Z)-2-methylbut-2-enoate
Molecular FormulaC22H32O6
Molecular Weight392.5
XLogP2.3
Topological Polar Surface Area89.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity744
SMILES
C/C=C(/C)\C(=O)O[C@@H]1C[C@@H]([C@]2(CC(=O)C(=C2C[C@@H]1C(C)(C)OC(=O)C)C)O)C
InChI
InChI=1S/C22H32O6/c1-8-12(2)20(25)27-19-9-13(3)22(26)11-18(24)14(4)16(22)10-17(19)21(6,7)28-15(5)23/h8,13,17,19,26H,9-11H2,1-7H3/b12-8-/t13-,17-,19+,22-/m0/s1
InChIKey
YSHITMOTGBUVPS-CKPVPAQKSA-N
Chemical Structure
2D Structure
2D structure of 1beta-Hydroxytorilin
CAS: 509078-16-4
CID: 16721065
Formula: C22H32O6
MW: 392.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight392.5
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass392.21988874
Monoisotopic Mass392.21988874
Topological Polar Surface Area89.9 Ų
Heavy Atom Count28
Formal Charge0
Complexity744
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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