[(1R,4aR,5S,7aS)-5-(2,2-dimethylpropanoyloxy)-3-oxo-1-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxan-2-yl]oxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl 2,2-dimethylpropanoate

C44H68O16 — CID 46907547

About [(1R,4aR,5S,7aS)-5-(2,2-dimethylpropanoyloxy)-3-oxo-1-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxan-2-yl]oxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl 2,2-dimethylpropanoate

[(1R,4aR,5S,7aS)-5-(2,2-dimethylpropanoyloxy)-3-oxo-1-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxan-2-yl]oxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl 2,2-dimethylpropanoate (PubChem CID 46907547) has the molecular formula C44H68O16 and a molecular weight of 853.01 g/mol. Its IUPAC name is [(1R,4aR,5S,7aS)-5-(2,2-dimethylpropanoyloxy)-3-oxo-1-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxan-2-yl]oxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(1R,4aR,5S,7aS)-5-(2,2-dimethylpropanoyloxy)-3-oxo-1-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxan-2-yl]oxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 46907547
• Molecular Formula: C44H68O16
• Molecular Weight: 853.01 g/mol
• Exact Mass: 852.45
• IUPAC Name: [(1R,4aR,5S,7aS)-5-(2,2-dimethylpropanoyloxy)-3-oxo-1-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxan-2-yl]oxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCC1=C[C@@H](OC(=O)C(C)(C)C)[C@@H]2CC(=O)O[C@@H](O[C@@H]3O[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]3OC(=O)C(C)(C)C)[C@H]12
• InChI: InChI=1S/C44H68O16/c1-39(2,3)33(46)52-21-22-19-24(53-34(47)40(4,5)6)23-20-25(45)54-30(26(22)23)58-31-28(56-36(49)42(10,11)12)27(55-35(48)41(7,8)9)29(57-37(50)43(13,14)15)32(59-31)60-38(51)44(16,17)18/h19,23-24,26-32H,20-21H2,1-18H3/t23-,24+,26+,27+,28+,29-,30-,31+,32+/m0/s1
• InChIKey: CSXWAWCOMNBORU-FZUWZXMQSA-N
• XLogP: 6.14
• TPSA: 202.56 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.01
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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 [(1R,4aR,5S,7aS)-5-(2,2-dimethylpropanoyloxy)-3-oxo-1-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxan-2-yl]oxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(1R,4aR,5S,7aS)-5-(2,2-dimethylpropanoyloxy)-3-oxo-1-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxan-2-yl]oxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl 2,2-dimethylpropanoate (CID 46907547) is [(1R,4aR,5S,7aS)-5-(2,2-dimethylpropanoyloxy)-3-oxo-1-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxan-2-yl]oxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(1R,4aR,5S,7aS)-5-(2,2-dimethylpropanoyloxy)-3-oxo-1-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxan-2-yl]oxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(1R,4aR,5S,7aS)-5-(2,2-dimethylpropanoyloxy)-3-oxo-1-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxan-2-yl]oxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1=C[C@@H](OC(=O)C(C)(C)C)[C@@H]2CC(=O)O[C@@H](O[C@@H]3O[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]3OC(=O)C(C)(C)C)[C@H]12.

What is the InChIKey of [(1R,4aR,5S,7aS)-5-(2,2-dimethylpropanoyloxy)-3-oxo-1-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxan-2-yl]oxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is CSXWAWCOMNBORU-FZUWZXMQSA-N. The full InChI is InChI=1S/C44H68O16/c1-39(2,3)33(46)52-21-22-19-24(53-34(47)40(4,5)6)23-20-25(45)54-30(26(22)23)58-31-28(56-36(49)42(10,11)12)27(55-35(48)41(7,8)9)29(57-37(50)43(13,14)15)32(59-31)60-38(51)44(16,17)18/h19,23-24,26-32H,20-21H2,1-18H3/t23-,24+,26+,27+,28+,29-,30-,31+,32+/m0/s1.

What are the key properties of [(1R,4aR,5S,7aS)-5-(2,2-dimethylpropanoyloxy)-3-oxo-1-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxan-2-yl]oxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl 2,2-dimethylpropanoate?

[(1R,4aR,5S,7aS)-5-(2,2-dimethylpropanoyloxy)-3-oxo-1-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxan-2-yl]oxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 853.01 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4aR,5S,7aS)-5-(2,2-dimethylpropanoyloxy)-3-oxo-1-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxan-2-yl]oxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 46907547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).