Variegatinska kiselina

Identifikacija

CAS registarski broj

20988-30-1^Y

Jmol-3D slike

Slika 1

SMILES

OC(=O)\C(=C/1\OC(=O)C(=C1O)c2ccc(O)c(O)c2)\c3ccc(O)c(O)c3

InChI

InChI=1S/C18H12O9/c19-9-3-1-7(5-11(9)21)13-15(23)16(27-18(13)26)14(17(24)25)8-2-4-10(20)12(22)6-8/h1-6,19-23H,(H,24,25)/b16-14+^Y
Kod: MRRYHTCWZKZVIH-JQIJEIRASA-N^Y

InChI=1S/C18H12O9/c19-9-3-1-7(5-11(9)21)13-15(23)16(27-18(13)26)14(17(24)25)8-2-4-10(20)12(22)6-8/h1-6,19-23H,(H,24,25)/b16-14+

Svojstva

Molekulska formula

C₁₈H₁₂O₉

Molarna masa

372.28 g mol⁻¹

Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje (25 °C, 100 kPa) materijala

Infobox references

Variegatinska kiselina je organsko jedinjenje, koje sadrži 18 atoma ugljenika i ima molekulsku masu od 372,282 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	9
Broj donora vodonika	6
Broj rotacionih veza	3
Particioni koeficijent^[1] (ALogP)	1,6
Rastvorljivost^[2] (logS, log(mol/L))	-2,8
Polarna površina^[3] (PSA, Å²)	164,8

Reference

↑ Ghose, A.K., Viswanadhan V.N., and Wendoloski, J.J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods”. J. Phys. Chem. A 102: 3762-3772. DOI:10.1021/jp980230o.
↑ Tetko IV, Tanchuk VY, Kasheva TN, Villa AE. (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”. Chem Inf. Comput. Sci. 41: 1488-1493. DOI:10.1021/ci000392t. PMID 11749573.
↑ Ertl P., Rohde B., Selzer P. (2000). „Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties”. J. Med. Chem. 43: 3714-3717. DOI:10.1021/jm000942e. PMID 11020286.

Literatura

Clayden Jonathan, Nick Greeves, Stuart Warren, Peter Wothers (2001). Organic chemistry. Oxford, Oxfordshire: Oxford University Press. ISBN 0-19-850346-6.
Smith, Michael B.; March, Jerry (2007). Advanced Organic Chemistry: Reactions, Mechanisms, and Structure (6th izd.). New York: Wiley-Interscience. ISBN 0-471-72091-7.
Katritzky A.R., Pozharskii A.F. (2000). Handbook of Heterocyclic Chemistry. Academic Press. ISBN 0080429882.