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Diarylcomosol III

CAT: 0926-CIC48793-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-CIC48793-02Size:10 mg
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CAS Number
1452487-93-2
Smiles
COC1=CC (=CC (=C1O) OC) CCC (CC (CCC2=CC=C (C=C2) O) O) O
Molecular Formula
C21H28O6
Molecular Weight
376.4 g/mol
Controlled
No

Chemical Information

Diarylcomosol III

Diarylcomosol III has been reported in Curcuma comosa with data available.

CAS Number1452487-93-2
PubChem CID72164690
IUPAC Name(3R,5S)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxyphenyl)heptane-3,5-diol
Molecular FormulaC21H28O6
Molecular Weight376.4
XLogP3.2
Topological Polar Surface Area99.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count27
Formal Charge0
Complexity384
SMILES
COC1=CC(=CC(=C1O)OC)CC[C@H](C[C@H](CCC2=CC=C(C=C2)O)O)O
InChI
InChI=1S/C21H28O6/c1-26-19-11-15(12-20(27-2)21(19)25)6-10-18(24)13-17(23)9-5-14-3-7-16(22)8-4-14/h3-4,7-8,11-12,17-18,22-25H,5-6,9-10,13H2,1-2H3/t17-,18+/m0/s1
InChIKey
OJGXSPXNGOVDNO-ZWKOTPCHSA-N
Chemical Structure
2D Structure
2D structure of Diarylcomosol III
CAS: 1452487-93-2
CID: 72164690
Formula: C21H28O6
MW: 376.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight376.4
XLogP33.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass376.18858861
Monoisotopic Mass376.18858861
Topological Polar Surface Area99.4 Ų
Heavy Atom Count27
Formal Charge0
Complexity384
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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