Rutacil

HCID 5487385

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Basic information

CAS: 132151-81-6
Standard SMILES: CC(=O)Oc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1OC(C)=O
InChIKey: UMNLDZWTFUCCBQ-NDPVGZFXSA-N
Molecular formula: C31H34O18
Average molar mass: 694.6 g/mol
Monoisotopic mass: 694.17451423

Overview

structure given in first source

Names & identifiers

Preferred name: Rutacil
IUPAC: [2-acetyloxy-4-[5,7-dihydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-yl]phenyl] acetate
English name: rutacil
Molecular formula: C31H34O18
Molecular weight: 694.59

Names & synonyms

Rutacil132151-81-6DTXSID70157398RefChem:180357DTXCID60798894-(3-{[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-1,2-phenylene diacetate4H-1-Benzopyran-4-one, 2-(3,4-bis(acetyloxy)phenyl)-3-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-4H-1-Benzopyran-4-one, 2-[3,4-bis(acetyloxy)phenyl]-3-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5,7-dihydroxy-

Database identifiers

CAS: 132151-81-6
PubChem CID: 5487385
DTXSID: DTXSID70157398

Properties

Computed structural properties

XLogP: -1.1
Topological polar surface area: 278 Å²
Hydrogen bond donors: 8
Hydrogen bond acceptors: 18
Rotatable bonds: 10
Heavy atoms: 49
Formal charge: 0
Complexity: 1,240

Physicochemical properties

Boiling point: 969.004 · 969.004±65.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.698 · 1.698±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka: 6.149 · 6.149±0.40(predicted)

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