Kmeriol

CAT: 0926-ECA30610-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-ECA30610-02Size:25 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

54306-10-4

Smiles

COC1=CC (=CC (=C1OC) OC) CC (CO) O

Molecular Formula

C12H18O5

Molecular Weight

242.27 g/mol

Controlled

Chemical Information

Kmeriol

from Kmeria duperreana; structure given in first source

CAS Number	54306-10-4
PubChem CID	129913
IUPAC Name	3-(3,4,5-trimethoxyphenyl)propane-1,2-diol
Molecular Formula	C12H18O5
Molecular Weight	242.27
XLogP	0.4
Topological Polar Surface Area	68.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	17
Formal Charge	0
Complexity	197

SMILES

COC1=CC(=CC(=C1OC)OC)CC(CO)O

InChI

InChI=1S/C12H18O5/c1-15-10-5-8(4-9(14)7-13)6-11(16-2)12(10)17-3/h5-6,9,13-14H,4,7H2,1-3H3

InChIKey

SNDFRVPKIVPGED-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 54306-10-4

CID: 129913

Formula: C12H18O5

MW: 242.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	242.27
XLogP3	0.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	242.11542367
Monoisotopic Mass	242.11542367
Topological Polar Surface Area	68.2 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	197
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
TN5926	Kmeriol