[(2R,3R,4S,5R,6S)-6-[[(3R,4aS,5R,6S)-3-[(4S)-4-acetyloxy-6-(4-acetyloxyphenyl)-2-oxohexyl]-5-ethenyl-1-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C40H48O18 — CID 10485556

About [(2R,3R,4S,5R,6S)-6-[[(3R,4aS,5R,6S)-3-[(4S)-4-acetyloxy-6-(4-acetyloxyphenyl)-2-oxohexyl]-5-ethenyl-1-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-6-[[(3R,4aS,5R,6S)-3-[(4S)-4-acetyloxy-6-(4-acetyloxyphenyl)-2-oxohexyl]-5-ethenyl-1-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 10485556) has the molecular formula C40H48O18 and a molecular weight of 816.81 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[[(3R,4aS,5R,6S)-3-[(4S)-4-acetyloxy-6-(4-acetyloxyphenyl)-2-oxohexyl]-5-ethenyl-1-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-6-[[(3R,4aS,5R,6S)-3-[(4S)-4-acetyloxy-6-(4-acetyloxyphenyl)-2-oxohexyl]-5-ethenyl-1-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 10485556
• Molecular Formula: C40H48O18
• Molecular Weight: 816.81 g/mol
• Exact Mass: 816.28
• IUPAC Name: [(2R,3R,4S,5R,6S)-6-[[(3R,4aS,5R,6S)-3-[(4S)-4-acetyloxy-6-(4-acetyloxyphenyl)-2-oxohexyl]-5-ethenyl-1-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• SMILES: C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)OC=C2C(=O)O[C@@H](CC(=O)C[C@H](CCc3ccc(OC(C)=O)cc3)OC(C)=O)C[C@H]21
• InChI: InChI=1S/C40H48O18/c1-8-31-32-17-30(16-27(47)15-29(52-22(4)43)14-11-26-9-12-28(13-10-26)51-21(3)42)56-38(48)33(32)18-50-39(31)58-40-37(55-25(7)46)36(54-24(6)45)35(53-23(5)44)34(57-40)19-49-20(2)41/h8-10,12-13,18,29-32,34-37,39-40H,1,11,14-17,19H2,2-7H3/t29-,30-,31+,32-,34+,35+,36-,37+,39-,40-/m0/s1
• InChIKey: LMDJQLLAPARITB-MOCYEYGHSA-N
• XLogP: 2.90
• TPSA: 228.86 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.81
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-[[(3R,4aS,5R,6S)-3-[(4S)-4-acetyloxy-6-(4-acetyloxyphenyl)-2-oxohexyl]-5-ethenyl-1-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-6-[[(3R,4aS,5R,6S)-3-[(4S)-4-acetyloxy-6-(4-acetyloxyphenyl)-2-oxohexyl]-5-ethenyl-1-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 10485556) is [(2R,3R,4S,5R,6S)-6-[[(3R,4aS,5R,6S)-3-[(4S)-4-acetyloxy-6-(4-acetyloxyphenyl)-2-oxohexyl]-5-ethenyl-1-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-[[(3R,4aS,5R,6S)-3-[(4S)-4-acetyloxy-6-(4-acetyloxyphenyl)-2-oxohexyl]-5-ethenyl-1-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-6-[[(3R,4aS,5R,6S)-3-[(4S)-4-acetyloxy-6-(4-acetyloxyphenyl)-2-oxohexyl]-5-ethenyl-1-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)OC=C2C(=O)O[C@@H](CC(=O)C[C@H](CCc3ccc(OC(C)=O)cc3)OC(C)=O)C[C@H]21.

What is the InChIKey of [(2R,3R,4S,5R,6S)-6-[[(3R,4aS,5R,6S)-3-[(4S)-4-acetyloxy-6-(4-acetyloxyphenyl)-2-oxohexyl]-5-ethenyl-1-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is LMDJQLLAPARITB-MOCYEYGHSA-N. The full InChI is InChI=1S/C40H48O18/c1-8-31-32-17-30(16-27(47)15-29(52-22(4)43)14-11-26-9-12-28(13-10-26)51-21(3)42)56-38(48)33(32)18-50-39(31)58-40-37(55-25(7)46)36(54-24(6)45)35(53-23(5)44)34(57-40)19-49-20(2)41/h8-10,12-13,18,29-32,34-37,39-40H,1,11,14-17,19H2,2-7H3/t29-,30-,31+,32-,34+,35+,36-,37+,39-,40-/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-6-[[(3R,4aS,5R,6S)-3-[(4S)-4-acetyloxy-6-(4-acetyloxyphenyl)-2-oxohexyl]-5-ethenyl-1-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-6-[[(3R,4aS,5R,6S)-3-[(4S)-4-acetyloxy-6-(4-acetyloxyphenyl)-2-oxohexyl]-5-ethenyl-1-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 816.81 g/mol, XLogP of 2.90, 17 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-6-[[(3R,4aS,5R,6S)-3-[(4S)-4-acetyloxy-6-(4-acetyloxyphenyl)-2-oxohexyl]-5-ethenyl-1-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10485556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).