[(4aR,6R,7R,8S,8aR)-7-diphenylphosphanyloxy-2,2-dimethyl-6-[[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-diphenylphosphane

C45H52O11P2 — CID 10795574

About [(4aR,6R,7R,8S,8aR)-7-diphenylphosphanyloxy-2,2-dimethyl-6-[[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-diphenylphosphane

[(4aR,6R,7R,8S,8aR)-7-diphenylphosphanyloxy-2,2-dimethyl-6-[[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-diphenylphosphane (PubChem CID 10795574) has the molecular formula C45H52O11P2 and a molecular weight of 830.85 g/mol. Its IUPAC name is [(4aR,6R,7R,8S,8aR)-7-diphenylphosphanyloxy-2,2-dimethyl-6-[[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-diphenylphosphane.

Molecular Properties

• Compound Name: [(4aR,6R,7R,8S,8aR)-7-diphenylphosphanyloxy-2,2-dimethyl-6-[[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-diphenylphosphane
• PubChem CID: 10795574
• Molecular Formula: C45H52O11P2
• Molecular Weight: 830.85 g/mol
• Exact Mass: 830.30
• IUPAC Name: [(4aR,6R,7R,8S,8aR)-7-diphenylphosphanyloxy-2,2-dimethyl-6-[[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-diphenylphosphane
• SMILES: CC1(C)O[C@@H]2[C@@H](O1)[C@@H](O[C@H]1O[C@@H]3COC(C)(C)O[C@H]3[C@H](OP(c3ccccc3)c3ccccc3)[C@H]1OP(c1ccccc1)c1ccccc1)O[C@@H]1COC(C)(C)O[C@@H]21
• InChI: InChI=1S/C45H52O11P2/c1-43(2)46-27-33-35(51-43)37-39(54-45(5,6)53-37)41(48-33)50-42-40(56-58(31-23-15-9-16-24-31)32-25-17-10-18-26-32)38(36-34(49-42)28-47-44(3,4)52-36)55-57(29-19-11-7-12-20-29)30-21-13-8-14-22-30/h7-26,33-42H,27-28H2,1-6H3/t33-,34-,35-,36-,37+,38+,39-,40-,41-,42-/m1/s1
• InChIKey: BTVGHZRBDWOHSD-GOOLEEOHSA-N
• XLogP: 6.14
• TPSA: 101.53 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.85
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,7R,8S,8aR)-7-diphenylphosphanyloxy-2,2-dimethyl-6-[[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-diphenylphosphane?

The IUPAC name of [(4aR,6R,7R,8S,8aR)-7-diphenylphosphanyloxy-2,2-dimethyl-6-[[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-diphenylphosphane (CID 10795574) is [(4aR,6R,7R,8S,8aR)-7-diphenylphosphanyloxy-2,2-dimethyl-6-[[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-diphenylphosphane.

What is the SMILES notation for [(4aR,6R,7R,8S,8aR)-7-diphenylphosphanyloxy-2,2-dimethyl-6-[[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-diphenylphosphane?

The canonical SMILES for [(4aR,6R,7R,8S,8aR)-7-diphenylphosphanyloxy-2,2-dimethyl-6-[[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-diphenylphosphane is CC1(C)O[C@@H]2[C@@H](O1)[C@@H](O[C@H]1O[C@@H]3COC(C)(C)O[C@H]3[C@H](OP(c3ccccc3)c3ccccc3)[C@H]1OP(c1ccccc1)c1ccccc1)O[C@@H]1COC(C)(C)O[C@@H]21.

What is the InChIKey of [(4aR,6R,7R,8S,8aR)-7-diphenylphosphanyloxy-2,2-dimethyl-6-[[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-diphenylphosphane?

The InChIKey is BTVGHZRBDWOHSD-GOOLEEOHSA-N. The full InChI is InChI=1S/C45H52O11P2/c1-43(2)46-27-33-35(51-43)37-39(54-45(5,6)53-37)41(48-33)50-42-40(56-58(31-23-15-9-16-24-31)32-25-17-10-18-26-32)38(36-34(49-42)28-47-44(3,4)52-36)55-57(29-19-11-7-12-20-29)30-21-13-8-14-22-30/h7-26,33-42H,27-28H2,1-6H3/t33-,34-,35-,36-,37+,38+,39-,40-,41-,42-/m1/s1.

What are the key properties of [(4aR,6R,7R,8S,8aR)-7-diphenylphosphanyloxy-2,2-dimethyl-6-[[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-diphenylphosphane?

[(4aR,6R,7R,8S,8aR)-7-diphenylphosphanyloxy-2,2-dimethyl-6-[[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-diphenylphosphane has a molecular weight of 830.85 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6R,7R,8S,8aR)-7-diphenylphosphanyloxy-2,2-dimethyl-6-[[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-diphenylphosphane is sourced from PubChem (CID 10795574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).