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Pentagamavunon-1

CAT: 0926-CBA06070-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-CBA06070-01Size:10 mg
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CAS Number
27060-70-4
Smiles
CC1=CC2=C (C=C (N=C2C=C1) C) OCC (=O) O
Molecular Formula
C23H24O3
Molecular Weight
348.4 g/mol
Controlled
No

Chemical Information

Pentagamavunon-1
CAS Number27060-70-4
PubChem CID10760152
IUPAC Name(2E,5E)-2,5-bis[(4-hydroxy-3,5-dimethylphenyl)methylidene]cyclopentan-1-one
Molecular FormulaC23H24O3
Molecular Weight348.4
XLogP5.3
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity516
SMILES
CC1=CC(=CC(=C1O)C)/C=C\2/C(=O)/C(=C/C3=CC(=C(C(=C3)C)O)C)/CC2
InChI
InChI=1S/C23H24O3/c1-13-7-17(8-14(2)21(13)24)11-19-5-6-20(23(19)26)12-18-9-15(3)22(25)16(4)10-18/h7-12,24-25H,5-6H2,1-4H3/b19-11+,20-12+
InChIKey
OHSKJRMWVIVJCP-AYKLPDECSA-N
Chemical Structure
2D Structure
2D structure of Pentagamavunon-1
CAS: 27060-70-4
CID: 10760152
Formula: C23H24O3
MW: 348.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight348.4
XLogP35.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass348.17254462
Monoisotopic Mass348.17254462
Topological Polar Surface Area57.5 Ų
Heavy Atom Count26
Formal Charge0
Complexity516
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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