Cyqualon

CAT: 0926-AAA57923-02Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-AAA57923-02Size:100 mg

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CAS Number

579-23-7

MDL Number

MFCD00019515

Smiles

COC1=C (C=CC (=C1) C=C2CCCC (=CC3=CC (=C (C=C3) O) OC) C2=O) O

Molecular Formula

C22H22O5

Molecular Weight

366.4 g/mol

Controlled

Chemical Information

Cyclovalone

is a synthetic curcumin derivative; structure in first source

CAS Number	579-23-7
PubChem CID	11366
IUPAC Name	2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
Molecular Formula	C22H22O5
Molecular Weight	366.4
XLogP	4.3
Topological Polar Surface Area	76
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	27
Formal Charge	0
Complexity	533

SMILES

COC1=C(C=CC(=C1)C=C2CCCC(=CC3=CC(=C(C=C3)O)OC)C2=O)O

InChI

InChI=1S/C22H22O5/c1-26-20-12-14(6-8-18(20)23)10-16-4-3-5-17(22(16)25)11-15-7-9-19(24)21(13-15)27-2/h6-13,23-24H,3-5H2,1-2H3

InChIKey

DHKKONBXGAAFTB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 579-23-7

CID: 11366

Formula: C22H22O5

MW: 366.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	366.4
XLogP3	4.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	366.14672380
Monoisotopic Mass	366.14672380
Topological Polar Surface Area	76 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	533
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	2
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes