(3aR,8aR)-N,2,2-trimethyl-4,4,8,8-tetraphenyl-N-[(1R)-1-phenylethyl]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-amine

C40H40NO4P — CID 102254569

About (3aR,8aR)-N,2,2-trimethyl-4,4,8,8-tetraphenyl-N-[(1R)-1-phenylethyl]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-amine

(3aR,8aR)-N,2,2-trimethyl-4,4,8,8-tetraphenyl-N-[(1R)-1-phenylethyl]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-amine (PubChem CID 102254569) has the molecular formula C40H40NO4P and a molecular weight of 629.74 g/mol. Its IUPAC name is (3aR,8aR)-N,2,2-trimethyl-4,4,8,8-tetraphenyl-N-[(1R)-1-phenylethyl]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-amine.

Molecular Properties

• Compound Name: (3aR,8aR)-N,2,2-trimethyl-4,4,8,8-tetraphenyl-N-[(1R)-1-phenylethyl]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-amine
• PubChem CID: 102254569
• Molecular Formula: C40H40NO4P
• Molecular Weight: 629.74 g/mol
• Exact Mass: 629.27
• IUPAC Name: (3aR,8aR)-N,2,2-trimethyl-4,4,8,8-tetraphenyl-N-[(1R)-1-phenylethyl]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-amine
• SMILES: C[C@H](c1ccccc1)N(C)P1OC(c2ccccc2)(c2ccccc2)[C@@H]2OC(C)(C)O[C@H]2C(c2ccccc2)(c2ccccc2)O1
• InChI: InChI=1S/C40H40NO4P/c1-30(31-20-10-5-11-21-31)41(4)46-44-39(32-22-12-6-13-23-32,33-24-14-7-15-25-33)36-37(43-38(2,3)42-36)40(45-46,34-26-16-8-17-27-34)35-28-18-9-19-29-35/h5-30,36-37H,1-4H3/t30-,36-,37-/m1/s1
• InChIKey: RJSIKBSFDBHBRN-QPQSGNJTSA-N
• XLogP: 9.36
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.74
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-N,2,2-trimethyl-4,4,8,8-tetraphenyl-N-[(1R)-1-phenylethyl]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-amine?

The IUPAC name of (3aR,8aR)-N,2,2-trimethyl-4,4,8,8-tetraphenyl-N-[(1R)-1-phenylethyl]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-amine (CID 102254569) is (3aR,8aR)-N,2,2-trimethyl-4,4,8,8-tetraphenyl-N-[(1R)-1-phenylethyl]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-amine.

What is the SMILES notation for (3aR,8aR)-N,2,2-trimethyl-4,4,8,8-tetraphenyl-N-[(1R)-1-phenylethyl]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-amine?

The canonical SMILES for (3aR,8aR)-N,2,2-trimethyl-4,4,8,8-tetraphenyl-N-[(1R)-1-phenylethyl]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-amine is C[C@H](c1ccccc1)N(C)P1OC(c2ccccc2)(c2ccccc2)[C@@H]2OC(C)(C)O[C@H]2C(c2ccccc2)(c2ccccc2)O1.

What is the InChIKey of (3aR,8aR)-N,2,2-trimethyl-4,4,8,8-tetraphenyl-N-[(1R)-1-phenylethyl]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-amine?

The InChIKey is RJSIKBSFDBHBRN-QPQSGNJTSA-N. The full InChI is InChI=1S/C40H40NO4P/c1-30(31-20-10-5-11-21-31)41(4)46-44-39(32-22-12-6-13-23-32,33-24-14-7-15-25-33)36-37(43-38(2,3)42-36)40(45-46,34-26-16-8-17-27-34)35-28-18-9-19-29-35/h5-30,36-37H,1-4H3/t30-,36-,37-/m1/s1.

What are the key properties of (3aR,8aR)-N,2,2-trimethyl-4,4,8,8-tetraphenyl-N-[(1R)-1-phenylethyl]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-amine?

(3aR,8aR)-N,2,2-trimethyl-4,4,8,8-tetraphenyl-N-[(1R)-1-phenylethyl]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-amine has a molecular weight of 629.74 g/mol, XLogP of 9.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,8aR)-N,2,2-trimethyl-4,4,8,8-tetraphenyl-N-[(1R)-1-phenylethyl]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-amine is sourced from PubChem (CID 102254569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).