(3aR,8aR)-2,2-dimethyl-6-(oxolan-2-ylmethoxy)-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine

C36H37O6P — CID 102012182

About (3aR,8aR)-2,2-dimethyl-6-(oxolan-2-ylmethoxy)-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine

(3aR,8aR)-2,2-dimethyl-6-(oxolan-2-ylmethoxy)-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine (PubChem CID 102012182) has the molecular formula C36H37O6P and a molecular weight of 596.66 g/mol. Its IUPAC name is (3aR,8aR)-2,2-dimethyl-6-(oxolan-2-ylmethoxy)-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine.

Molecular Properties

• Compound Name: (3aR,8aR)-2,2-dimethyl-6-(oxolan-2-ylmethoxy)-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine
• PubChem CID: 102012182
• Molecular Formula: C36H37O6P
• Molecular Weight: 596.66 g/mol
• Exact Mass: 596.23
• IUPAC Name: (3aR,8aR)-2,2-dimethyl-6-(oxolan-2-ylmethoxy)-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine
• SMILES: CC1(C)O[C@@H]2[C@@H](O1)C(c1ccccc1)(c1ccccc1)OP(OCC1CCCO1)OC2(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H37O6P/c1-34(2)39-32-33(40-34)36(29-20-11-5-12-21-29,30-22-13-6-14-23-30)42-43(38-26-31-24-15-25-37-31)41-35(32,27-16-7-3-8-17-27)28-18-9-4-10-19-28/h3-14,16-23,31-33H,15,24-26H2,1-2H3/t31?,32-,33-/m1/s1
• InChIKey: WRLRSYYLLUOBDW-HCMUIWFFSA-N
• XLogP: 7.86
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.66
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-2,2-dimethyl-6-(oxolan-2-ylmethoxy)-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine?

The IUPAC name of (3aR,8aR)-2,2-dimethyl-6-(oxolan-2-ylmethoxy)-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine (CID 102012182) is (3aR,8aR)-2,2-dimethyl-6-(oxolan-2-ylmethoxy)-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine.

What is the SMILES notation for (3aR,8aR)-2,2-dimethyl-6-(oxolan-2-ylmethoxy)-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine?

The canonical SMILES for (3aR,8aR)-2,2-dimethyl-6-(oxolan-2-ylmethoxy)-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine is CC1(C)O[C@@H]2[C@@H](O1)C(c1ccccc1)(c1ccccc1)OP(OCC1CCCO1)OC2(c1ccccc1)c1ccccc1.

What is the InChIKey of (3aR,8aR)-2,2-dimethyl-6-(oxolan-2-ylmethoxy)-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine?

The InChIKey is WRLRSYYLLUOBDW-HCMUIWFFSA-N. The full InChI is InChI=1S/C36H37O6P/c1-34(2)39-32-33(40-34)36(29-20-11-5-12-21-29,30-22-13-6-14-23-30)42-43(38-26-31-24-15-25-37-31)41-35(32,27-16-7-3-8-17-27)28-18-9-4-10-19-28/h3-14,16-23,31-33H,15,24-26H2,1-2H3/t31?,32-,33-/m1/s1.

What are the key properties of (3aR,8aR)-2,2-dimethyl-6-(oxolan-2-ylmethoxy)-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine?

(3aR,8aR)-2,2-dimethyl-6-(oxolan-2-ylmethoxy)-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine has a molecular weight of 596.66 g/mol, XLogP of 7.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,8aR)-2,2-dimethyl-6-(oxolan-2-ylmethoxy)-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine is sourced from PubChem (CID 102012182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).