(3aR,6S,7S,7aS)-N-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-oxo-6-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinin-7-amine

C25H32NO6P — CID 170781320

About (3aR,6S,7S,7aS)-N-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-oxo-6-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinin-7-amine

(3aR,6S,7S,7aS)-N-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-oxo-6-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinin-7-amine (PubChem CID 170781320) has the molecular formula C25H32NO6P and a molecular weight of 473.51 g/mol. Its IUPAC name is (3aR,6S,7S,7aS)-N-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-oxo-6-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinin-7-amine.

Molecular Properties

• Compound Name: (3aR,6S,7S,7aS)-N-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-oxo-6-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinin-7-amine
• PubChem CID: 170781320
• Molecular Formula: C25H32NO6P
• Molecular Weight: 473.51 g/mol
• Exact Mass: 473.20
• IUPAC Name: (3aR,6S,7S,7aS)-N-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-oxo-6-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinin-7-amine
• SMILES: CC1(C)OC[C@H](C2O[P@@](=O)(c3ccccc3)[C@H](NCc3ccccc3)[C@H]3OC(C)(C)O[C@@H]23)O1
• InChI: InChI=1S/C25H32NO6P/c1-24(2)28-16-19(29-24)20-21-22(31-25(3,4)30-21)23(26-15-17-11-7-5-8-12-17)33(27,32-20)18-13-9-6-10-14-18/h5-14,19-23,26H,15-16H2,1-4H3/t19-,20?,21+,22+,23+,33+/m1/s1
• InChIKey: SFTOZIBEPGKZDW-ZKDAVUIISA-N
• XLogP: 3.78
• TPSA: 75.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.51
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7S,7aS)-N-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-oxo-6-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinin-7-amine?

The IUPAC name of (3aR,6S,7S,7aS)-N-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-oxo-6-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinin-7-amine (CID 170781320) is (3aR,6S,7S,7aS)-N-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-oxo-6-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinin-7-amine.

What is the SMILES notation for (3aR,6S,7S,7aS)-N-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-oxo-6-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinin-7-amine?

The canonical SMILES for (3aR,6S,7S,7aS)-N-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-oxo-6-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinin-7-amine is CC1(C)OC[C@H](C2O[P@@](=O)(c3ccccc3)[C@H](NCc3ccccc3)[C@H]3OC(C)(C)O[C@@H]23)O1.

What is the InChIKey of (3aR,6S,7S,7aS)-N-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-oxo-6-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinin-7-amine?

The InChIKey is SFTOZIBEPGKZDW-ZKDAVUIISA-N. The full InChI is InChI=1S/C25H32NO6P/c1-24(2)28-16-19(29-24)20-21-22(31-25(3,4)30-21)23(26-15-17-11-7-5-8-12-17)33(27,32-20)18-13-9-6-10-14-18/h5-14,19-23,26H,15-16H2,1-4H3/t19-,20?,21+,22+,23+,33+/m1/s1.

What are the key properties of (3aR,6S,7S,7aS)-N-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-oxo-6-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinin-7-amine?

(3aR,6S,7S,7aS)-N-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-oxo-6-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinin-7-amine has a molecular weight of 473.51 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6S,7S,7aS)-N-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-oxo-6-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinin-7-amine is sourced from PubChem (CID 170781320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).