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Cathayanon J

CAT: 0127-BUP22393-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP22393-02Size:5 mg
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CAS Number
1303438-53-0
Purity
≥98%
Smiles
O=C1C=2C (O[C@H] (C1) C3=CC (CC=C (CCC=C (C) C) C) =C (O) C (CC=C (C) C) =C3) =CC (O) =CC2O

Chemical Information

Cathayanon J
CAS Number1303438-53-0
PubChem CID177822954
IUPAC Name(2R)-2-[3-(3,7-dimethylocta-2,6-dienyl)-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
Molecular FormulaC30H36O5
Molecular Weight476.6
XLogP8.1
Topological Polar Surface Area87
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count35
Formal Charge0
Complexity804
SMILES
CC(=CCCC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C)C
InChI
InChI=1S/C30H36O5/c1-18(2)7-6-8-20(5)10-12-22-14-23(13-21(30(22)34)11-9-19(3)4)27-17-26(33)29-25(32)15-24(31)16-28(29)35-27/h7,9-10,13-16,27,31-32,34H,6,8,11-12,17H2,1-5H3/t27-/m1/s1
InChIKey
KVVYPKJJSHEGNA-HHHXNRCGSA-N
Chemical Structure
2D Structure
2D structure of Cathayanon J
CAS: 1303438-53-0
CID: 177822954
Formula: C30H36O5
MW: 476.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight476.6
XLogP38.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass476.25627424
Monoisotopic Mass476.25627424
Topological Polar Surface Area87 Ų
Heavy Atom Count35
Formal Charge0
Complexity804
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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