Aniseed

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₄₆H₅₀O₂₀

Molecular Weight

922.9 g/mol

InChI Key

ZESREECJGPNRQI-JNYUIMQPSA-N

1 2D Structure

Aniseed

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

chromen-2-one;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;1-methoxy-4-[(E)-prop-1-enyl]benzene;(2R,3S,4S,5S)-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol

2.1.2 InChI

InChI=1S/C15H10O7.C12H22O10.C10H12O.C9H6O2/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4;1-3-4-9-5-7-10(11-2)8-6-9;10-9-6-5-7-3-1-2-4-8(7)11-9/h1-5,16-19,21H;3-19H,2H2,1H3;3-8H,1-2H3;1-6H/b;;4-3+;/t;3-,4?,5-,6+,7+,8-,9-,10+,11+,12+;;/m.0../s1

2.1.3 InChI Key

ZESREECJGPNRQI-JNYUIMQPSA-N

2.1.4 Canonical SMILES

CC=CC1=CC=C(C=C1)OC.CC1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O.C1=CC=C2C(=C1)C=CC(=O)O2.C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O

2.1.5 Isomeric SMILES

C/C=C/C1=CC=C(C=C1)OC.C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCC2[C@H]([C@@H]([C@@H]([C@@H](O2)O)O)O)O)O)O)O.C1=CC=C2C(=C1)C=CC(=O)O2.C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O

2.2 Create Date

2006-06-06

3 Chemical and Physical Properties

Molecular Formula	C₄₆H₅₀O₂₀
Molecular Weight	922.9 g/mol
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	6
Exact Mass	922.28954398 g/mol
Monoisotopic Mass	922.28954398 g/mol
Topological Polar Surface Area	332 Å²
Heavy Atom Count	66
Formal Charge	0
Complexity	1170
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	4