2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-benzoyloxy-2-[[(2S,6R)-2-[2-[(2S,5S)-5-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methylideneoxolan-2-yl]ethyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethyl benzoate

C59H76O15 — CID 122678231

About 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-benzoyloxy-2-[[(2S,6R)-2-[2-[(2S,5S)-5-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methylideneoxolan-2-yl]ethyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethyl benzoate

2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-benzoyloxy-2-[[(2S,6R)-2-[2-[(2S,5S)-5-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methylideneoxolan-2-yl]ethyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethyl benzoate (PubChem CID 122678231) has the molecular formula C59H76O15 and a molecular weight of 1025.24 g/mol. Its IUPAC name is 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-benzoyloxy-2-[[(2S,6R)-2-[2-[(2S,5S)-5-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methylideneoxolan-2-yl]ethyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethyl benzoate.

Molecular Properties

• Compound Name: 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-benzoyloxy-2-[[(2S,6R)-2-[2-[(2S,5S)-5-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methylideneoxolan-2-yl]ethyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethyl benzoate
• PubChem CID: 122678231
• Molecular Formula: C59H76O15
• Molecular Weight: 1025.24 g/mol
• Exact Mass: 1024.52
• IUPAC Name: 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-benzoyloxy-2-[[(2S,6R)-2-[2-[(2S,5S)-5-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methylideneoxolan-2-yl]ethyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethyl benzoate
• SMILES: C=C1C[C@H](CCCOC(=O)C(C)(C)C)O[C@H]1CC[C@H]1CC(C)=C(COC(=O)COC)[C@@H](C[C@@H]2O[C@H]3C[C@@H](OC(=O)c4ccccc4)[C@@H](CCOC(=O)c4ccccc4)O[C@H]3[C@H](C)[C@H]2OCc2ccc(OC)cc2)O1
• InChI: InChI=1S/C59H76O15/c1-37-30-45(25-26-47-38(2)31-44(70-47)20-15-28-67-58(63)59(4,5)6)71-49(46(37)35-68-53(60)36-64-7)32-51-54(69-34-40-21-23-43(65-8)24-22-40)39(3)55-52(72-51)33-50(74-57(62)42-18-13-10-14-19-42)48(73-55)27-29-66-56(61)41-16-11-9-12-17-41/h9-14,16-19,21-24,39,44-45,47-52,54-55H,2,15,20,25-36H2,1,3-8H3/t39-,44+,45+,47+,48-,49-,50-,51+,52+,54-,55+/m1/s1
• InChIKey: XGADSYPZPBPLIA-OTHHANCTSA-N
• XLogP: 9.53
• TPSA: 169.81 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.24
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-benzoyloxy-2-[[(2S,6R)-2-[2-[(2S,5S)-5-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methylideneoxolan-2-yl]ethyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethyl benzoate?

The IUPAC name of 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-benzoyloxy-2-[[(2S,6R)-2-[2-[(2S,5S)-5-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methylideneoxolan-2-yl]ethyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethyl benzoate (CID 122678231) is 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-benzoyloxy-2-[[(2S,6R)-2-[2-[(2S,5S)-5-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methylideneoxolan-2-yl]ethyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethyl benzoate.

What is the SMILES notation for 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-benzoyloxy-2-[[(2S,6R)-2-[2-[(2S,5S)-5-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methylideneoxolan-2-yl]ethyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethyl benzoate?

The canonical SMILES for 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-benzoyloxy-2-[[(2S,6R)-2-[2-[(2S,5S)-5-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methylideneoxolan-2-yl]ethyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethyl benzoate is C=C1C[C@H](CCCOC(=O)C(C)(C)C)O[C@H]1CC[C@H]1CC(C)=C(COC(=O)COC)[C@@H](C[C@@H]2O[C@H]3C[C@@H](OC(=O)c4ccccc4)[C@@H](CCOC(=O)c4ccccc4)O[C@H]3[C@H](C)[C@H]2OCc2ccc(OC)cc2)O1.

What is the InChIKey of 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-benzoyloxy-2-[[(2S,6R)-2-[2-[(2S,5S)-5-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methylideneoxolan-2-yl]ethyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethyl benzoate?

The InChIKey is XGADSYPZPBPLIA-OTHHANCTSA-N. The full InChI is InChI=1S/C59H76O15/c1-37-30-45(25-26-47-38(2)31-44(70-47)20-15-28-67-58(63)59(4,5)6)71-49(46(37)35-68-53(60)36-64-7)32-51-54(69-34-40-21-23-43(65-8)24-22-40)39(3)55-52(72-51)33-50(74-57(62)42-18-13-10-14-19-42)48(73-55)27-29-66-56(61)41-16-11-9-12-17-41/h9-14,16-19,21-24,39,44-45,47-52,54-55H,2,15,20,25-36H2,1,3-8H3/t39-,44+,45+,47+,48-,49-,50-,51+,52+,54-,55+/m1/s1.

What are the key properties of 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-benzoyloxy-2-[[(2S,6R)-2-[2-[(2S,5S)-5-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methylideneoxolan-2-yl]ethyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethyl benzoate?

2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-benzoyloxy-2-[[(2S,6R)-2-[2-[(2S,5S)-5-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methylideneoxolan-2-yl]ethyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethyl benzoate has a molecular weight of 1025.24 g/mol, XLogP of 9.53, 23 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-benzoyloxy-2-[[(2S,6R)-2-[2-[(2S,5S)-5-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methylideneoxolan-2-yl]ethyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]ethyl benzoate is sourced from PubChem (CID 122678231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).