CAS 14638-18-7

1 2D Structure

CAS 14638-18-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;butanedioate;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol

2.1.2 InChI

InChI=1S/C29H50O2.C4H6O4.Ca/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29;5-3(6)1-2-4(7)8;/h20-22,30H,9-19H2,1-8H3;1-2H2,(H,5,6)(H,7,8);/q;;+2/p-2/t21-,22-,29-;;/m1../s1

2.1.3 InChI Key

CXJUMRUCKLZKKB-RQGAJXLPSA-L

2.1.4 Canonical SMILES

CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C.C(CC(=O)[O-])C(=O)[O-].[Ca+2]

2.1.5 Isomeric SMILES

CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C)C.C(CC(=O)[O-])C(=O)[O-].[Ca+2]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Vitamin-e

2. Vitaminecalciumsuccinate

3. Schembl5712941

4. As-82559

2.3 Create Date

2012-12-01

3 Chemical and Physical Properties

Molecular Formula	C₃₃H₅₄CaO₆
Molecular Weight	586.9 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	13
Exact Mass	586.3546303 g/mol
Monoisotopic Mass	586.3546303 g/mol
Topological Polar Surface Area	110 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	585
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

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