[(2R,3R,4S,5S,6S)-2-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-6-(3-hydroxyphenyl)-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

C35H40O19 — CID 163029438

About [(2R,3R,4S,5S,6S)-2-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-6-(3-hydroxyphenyl)-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

[(2R,3R,4S,5S,6S)-2-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-6-(3-hydroxyphenyl)-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (PubChem CID 163029438) has the molecular formula C35H40O19 and a molecular weight of 764.69 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-2-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-6-(3-hydroxyphenyl)-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6S)-2-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-6-(3-hydroxyphenyl)-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• PubChem CID: 163029438
• Molecular Formula: C35H40O19
• Molecular Weight: 764.69 g/mol
• Exact Mass: 764.22
• IUPAC Name: [(2R,3R,4S,5S,6S)-2-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-6-(3-hydroxyphenyl)-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• SMILES: C=C[C@H]1[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@]21O
• InChI: InChI=1S/C35H40O19/c1-2-18-32(49-13-19-30(45)48-7-6-35(18,19)47)54-34-29(27(43)25(41)22(12-37)52-34)53-31(46)23-17(14-4-3-5-15(38)8-14)9-16(10-20(23)39)50-33-28(44)26(42)24(40)21(11-36)51-33/h2-5,8-10,13,18,21-22,24-29,32-34,36-44,47H,1,6-7,11-12H2/t18-,21+,22-,24-,25+,26+,27-,28+,29+,32-,33-,34+,35+/m0/s1
• InChIKey: UJKNULPPIYDFAE-AMRIGITQSA-N
• XLogP: -2.36
• TPSA: 301.05 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.69
LogP ≤ 5	-2.36
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-2-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-6-(3-hydroxyphenyl)-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

The IUPAC name of [(2R,3R,4S,5S,6S)-2-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-6-(3-hydroxyphenyl)-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (CID 163029438) is [(2R,3R,4S,5S,6S)-2-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-6-(3-hydroxyphenyl)-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.

What is the SMILES notation for [(2R,3R,4S,5S,6S)-2-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-6-(3-hydroxyphenyl)-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

The canonical SMILES for [(2R,3R,4S,5S,6S)-2-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-6-(3-hydroxyphenyl)-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is C=C[C@H]1[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@]21O.

What is the InChIKey of [(2R,3R,4S,5S,6S)-2-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-6-(3-hydroxyphenyl)-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

The InChIKey is UJKNULPPIYDFAE-AMRIGITQSA-N. The full InChI is InChI=1S/C35H40O19/c1-2-18-32(49-13-19-30(45)48-7-6-35(18,19)47)54-34-29(27(43)25(41)22(12-37)52-34)53-31(46)23-17(14-4-3-5-15(38)8-14)9-16(10-20(23)39)50-33-28(44)26(42)24(40)21(11-36)51-33/h2-5,8-10,13,18,21-22,24-29,32-34,36-44,47H,1,6-7,11-12H2/t18-,21+,22-,24-,25+,26+,27-,28+,29+,32-,33-,34+,35+/m0/s1.

What are the key properties of [(2R,3R,4S,5S,6S)-2-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-6-(3-hydroxyphenyl)-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

[(2R,3R,4S,5S,6S)-2-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-6-(3-hydroxyphenyl)-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate has a molecular weight of 764.69 g/mol, XLogP of -2.36, 10 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6S)-2-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-6-(3-hydroxyphenyl)-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is sourced from PubChem (CID 163029438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).