1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate

2.1.2 InChI

InChI=1S/C20H28O13/c1-28-8-3-4-9(18(27)29-2)11(5-8)32-20-17(26)15(24)14(23)12(33-20)7-31-19-16(25)13(22)10(21)6-30-19/h3-5,10,12-17,19-26H,6-7H2,1-2H3/t10-,12-,13+,14-,15+,16-,17-,19+,20-/m1/s1

2.1.3 InChI Key

DZRVGBRAMLSZDQ-HSMQXHTESA-N

2.1.4 Canonical SMILES

COC1=CC(=C(C=C1)C(=O)OC)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O

2.1.5 Isomeric SMILES

COC1=CC(=C(C=C1)C(=O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 154-60-9

2. Methyl 4-methoxy-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate

3. Primverin, Hplc Grade

4. Dtxsid40165506

5. Zinc67902547

6. Ncgc00385068-02

7. Benzoic Acid, 4-methoxy-2-((6-o-beta-d-xylopyranosyl-beta-d-glucopyranosyl)oxy)-, Methyl Ester

8. Ncgc00385068-01!methyl 4-methoxy-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₈O₁₃
Molecular Weight	476.4 g/mol
XLogP3	-2.5
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	8
Exact Mass	476.15299094 g/mol
Monoisotopic Mass	476.15299094 g/mol
Topological Polar Surface Area	194 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	635
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Primeverin

Primeverin

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