Kalcijum eritorbat

Identifikacija

CAS registarski broj

99552-34-8^Y

Jmol-3D slike

Slika 1

SMILES

[Ca+2].OC[C@@H](O)[C@H]1OC(=O)C(=C1[O-])O.OC[C@@H](O)[C@H]2OC(=O)C(=C2[O-])O

InChI
InChI=1S/2C6H8O6.Ca/c27-1-2(8)5-3(9)4(10)6(11)12-5;/h22,5,7-10H,1H2;/q;;+2/p-2/t2*2-,5-;/m11./s1^Y Kod: BLORRZQTHNGFTI-ZQGCMTCUSA-L^Y

Svojstva

Molekulska formula

C₁₂H₁₄CaO₁₂

Molarna masa

390.31 g mol⁻¹

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

Infobox references

Kalcijum eritorbat je organsko jedinjenje, koje sadrži 12 atoma ugljenika i ima molekulsku masu od 390,310 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	12
Broj donora vodonika	6
Broj rotacionih veza	4
Particioni koeficijent^[1] (ALogP)	-4,8
Rastvorljivost^[2] (logS, log(mol/L))	-1,1
Polarna površina^[3] (PSA, Å²)	287,1

↑ 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.

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.