[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-6-[[(3R,4R,4aR)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-[2-hydroxy-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxan-2-yl]methyl acetate

C35H42O19 — CID 162837792

About [(2R,3R,4R,5R,6S)-4,5-diacetyloxy-6-[[(3R,4R,4aR)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-[2-hydroxy-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-6-[[(3R,4R,4aR)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-[2-hydroxy-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxan-2-yl]methyl acetate (PubChem CID 162837792) has the molecular formula C35H42O19 and a molecular weight of 766.70 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-4,5-diacetyloxy-6-[[(3R,4R,4aR)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-[2-hydroxy-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6S)-4,5-diacetyloxy-6-[[(3R,4R,4aR)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-[2-hydroxy-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxan-2-yl]methyl acetate
• PubChem CID: 162837792
• Molecular Formula: C35H42O19
• Molecular Weight: 766.70 g/mol
• Exact Mass: 766.23
• IUPAC Name: [(2R,3R,4R,5R,6S)-4,5-diacetyloxy-6-[[(3R,4R,4aR)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-[2-hydroxy-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxan-2-yl]methyl acetate
• SMILES: C=C[C@H]1[C@@H](O[C@@H]2O[C@@H](COC(C)=O)[C@@H](C(=O)c3cccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)c3O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)OC=C2C(=O)OCC[C@@H]21
• InChI: InChI=1S/C35H42O19/c1-5-17-18-9-10-46-32(45)20(18)12-48-33(17)54-35-31(50-16(4)39)30(49-15(3)38)24(23(53-35)13-47-14(2)37)26(41)19-7-6-8-21(25(19)40)51-34-29(44)28(43)27(42)22(11-36)52-34/h5-8,12,17-18,22-24,27-31,33-36,40,42-44H,1,9-11,13H2,2-4H3/t17-,18-,22-,23+,24+,27-,28-,29-,30-,31-,33-,34+,35+/m1/s1
• InChIKey: HENFJQJURUEWQK-DTLOQHAMSA-N
• XLogP: -0.86
• TPSA: 269.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.70
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-4,5-diacetyloxy-6-[[(3R,4R,4aR)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-[2-hydroxy-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R,6S)-4,5-diacetyloxy-6-[[(3R,4R,4aR)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-[2-hydroxy-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxan-2-yl]methyl acetate (CID 162837792) is [(2R,3R,4R,5R,6S)-4,5-diacetyloxy-6-[[(3R,4R,4aR)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-[2-hydroxy-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R,6S)-4,5-diacetyloxy-6-[[(3R,4R,4aR)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-[2-hydroxy-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R,6S)-4,5-diacetyloxy-6-[[(3R,4R,4aR)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-[2-hydroxy-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxan-2-yl]methyl acetate is C=C[C@H]1[C@@H](O[C@@H]2O[C@@H](COC(C)=O)[C@@H](C(=O)c3cccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)c3O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)OC=C2C(=O)OCC[C@@H]21.

What is the InChIKey of [(2R,3R,4R,5R,6S)-4,5-diacetyloxy-6-[[(3R,4R,4aR)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-[2-hydroxy-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxan-2-yl]methyl acetate?

The InChIKey is HENFJQJURUEWQK-DTLOQHAMSA-N. The full InChI is InChI=1S/C35H42O19/c1-5-17-18-9-10-46-32(45)20(18)12-48-33(17)54-35-31(50-16(4)39)30(49-15(3)38)24(23(53-35)13-47-14(2)37)26(41)19-7-6-8-21(25(19)40)51-34-29(44)28(43)27(42)22(11-36)52-34/h5-8,12,17-18,22-24,27-31,33-36,40,42-44H,1,9-11,13H2,2-4H3/t17-,18-,22-,23+,24+,27-,28-,29-,30-,31-,33-,34+,35+/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6S)-4,5-diacetyloxy-6-[[(3R,4R,4aR)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-[2-hydroxy-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxan-2-yl]methyl acetate?

[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-6-[[(3R,4R,4aR)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-[2-hydroxy-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxan-2-yl]methyl acetate has a molecular weight of 766.70 g/mol, XLogP of -0.86, 12 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6S)-4,5-diacetyloxy-6-[[(3R,4R,4aR)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-[2-hydroxy-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 162837792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).