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Rac-Cubebin

CAT: 0926-SZB84300-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-SZB84300-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1242843-00-0
Smiles
C1C (C (C (O1) O) CC2=CC3=C (C=C2) OCO3) CC4=CC5=C (C=C4) OCO5
Molecular Formula
C20H20O6
Molecular Weight
356.4 g/mol
Controlled
No

Chemical Information

rac-Cubebin

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CAS Number1242843-00-0
PubChem CID14137603
IUPAC Name(3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol
Molecular FormulaC20H20O6
Molecular Weight356.4
XLogP3.4
Topological Polar Surface Area66.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity487
SMILES
C1[C@@H]([C@H](C(O1)O)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C20H20O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15,20-21H,5-6,9-11H2/t14-,15+,20?/m0/s1
InChIKey
DIYWRNLYKJKHAM-VKWYCSODSA-N
Chemical Structure
2D Structure
2D structure of rac-Cubebin
CAS: 1242843-00-0
CID: 14137603
Formula: C20H20O6
MW: 356.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight356.4
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass356.12598835
Monoisotopic Mass356.12598835
Topological Polar Surface Area66.4 Ų
Heavy Atom Count26
Formal Charge0
Complexity487
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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