[(2R,4aR,6R,7R,8R,8aR)-7-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate

C45H64O9 — CID 11125527

About [(2R,4aR,6R,7R,8R,8aR)-7-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate

[(2R,4aR,6R,7R,8R,8aR)-7-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate (PubChem CID 11125527) has the molecular formula C45H64O9 and a molecular weight of 749.00 g/mol. Its IUPAC name is [(2R,4aR,6R,7R,8R,8aR)-7-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,4aR,6R,7R,8R,8aR)-7-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate
• PubChem CID: 11125527
• Molecular Formula: C45H64O9
• Molecular Weight: 749.00 g/mol
• Exact Mass: 748.46
• IUPAC Name: [(2R,4aR,6R,7R,8R,8aR)-7-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate
• SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@@H]7CO[C@@H](c8ccccc8)O[C@H]7[C@H](OC(=O)C(C)(C)C)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C45H64O9/c1-25-15-20-45(49-23-25)26(2)35-33(54-45)22-32-30-14-13-28-21-29(16-18-43(28,6)31(30)17-19-44(32,35)7)50-40-36(46)38(53-41(47)42(3,4)5)37-34(51-40)24-48-39(52-37)27-11-9-8-10-12-27/h8-13,25-26,29-40,46H,14-24H2,1-7H3/t25-,26+,29+,30-,31+,32+,33+,34-,35+,36-,37-,38-,39-,40-,43+,44+,45-/m1/s1
• InChIKey: NOPLFPLSUOOMCZ-HCXSGWIFSA-N
• XLogP: 7.90
• TPSA: 101.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.00
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6R,7R,8R,8aR)-7-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(2R,4aR,6R,7R,8R,8aR)-7-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate (CID 11125527) is [(2R,4aR,6R,7R,8R,8aR)-7-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,4aR,6R,7R,8R,8aR)-7-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,4aR,6R,7R,8R,8aR)-7-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate is C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@@H]7CO[C@@H](c8ccccc8)O[C@H]7[C@H](OC(=O)C(C)(C)C)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of [(2R,4aR,6R,7R,8R,8aR)-7-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate?

The InChIKey is NOPLFPLSUOOMCZ-HCXSGWIFSA-N. The full InChI is InChI=1S/C45H64O9/c1-25-15-20-45(49-23-25)26(2)35-33(54-45)22-32-30-14-13-28-21-29(16-18-43(28,6)31(30)17-19-44(32,35)7)50-40-36(46)38(53-41(47)42(3,4)5)37-34(51-40)24-48-39(52-37)27-11-9-8-10-12-27/h8-13,25-26,29-40,46H,14-24H2,1-7H3/t25-,26+,29+,30-,31+,32+,33+,34-,35+,36-,37-,38-,39-,40-,43+,44+,45-/m1/s1.

What are the key properties of [(2R,4aR,6R,7R,8R,8aR)-7-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate?

[(2R,4aR,6R,7R,8R,8aR)-7-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate has a molecular weight of 749.00 g/mol, XLogP of 7.90, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aR,6R,7R,8R,8aR)-7-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11125527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).