N-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(1S)-1-di(propan-2-yloxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine

C27H44NO10P — CID 134926949

About N-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(1S)-1-di(propan-2-yloxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine

N-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(1S)-1-di(propan-2-yloxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine (PubChem CID 134926949) has the molecular formula C27H44NO10P and a molecular weight of 573.62 g/mol. Its IUPAC name is N-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(1S)-1-di(propan-2-yloxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine.

Molecular Properties

• Compound Name: N-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(1S)-1-di(propan-2-yloxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine
• PubChem CID: 134926949
• Molecular Formula: C27H44NO10P
• Molecular Weight: 573.62 g/mol
• Exact Mass: 573.27
• IUPAC Name: N-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(1S)-1-di(propan-2-yloxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine
• SMILES: CC(C)OP(=O)(OC(C)C)[C@@H](COCc1ccccc1)N(O)[C@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C27H44NO10P/c1-17(2)37-39(30,38-18(3)4)21(16-31-14-19-12-10-9-11-13-19)28(29)25-24-23(35-27(7,8)36-24)22(33-25)20-15-32-26(5,6)34-20/h9-13,17-18,20-25,29H,14-16H2,1-8H3/t20-,21+,22-,23+,24+,25+/m1/s1
• InChIKey: XBQBXBYBGUNDLG-RMVFICBOSA-N
• XLogP: 4.66
• TPSA: 114.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.62
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(1S)-1-di(propan-2-yloxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine?

The IUPAC name of N-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(1S)-1-di(propan-2-yloxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine (CID 134926949) is N-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(1S)-1-di(propan-2-yloxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine.

What is the SMILES notation for N-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(1S)-1-di(propan-2-yloxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine?

The canonical SMILES for N-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(1S)-1-di(propan-2-yloxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine is CC(C)OP(=O)(OC(C)C)[C@@H](COCc1ccccc1)N(O)[C@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21.

What is the InChIKey of N-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(1S)-1-di(propan-2-yloxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine?

The InChIKey is XBQBXBYBGUNDLG-RMVFICBOSA-N. The full InChI is InChI=1S/C27H44NO10P/c1-17(2)37-39(30,38-18(3)4)21(16-31-14-19-12-10-9-11-13-19)28(29)25-24-23(35-27(7,8)36-24)22(33-25)20-15-32-26(5,6)34-20/h9-13,17-18,20-25,29H,14-16H2,1-8H3/t20-,21+,22-,23+,24+,25+/m1/s1.

What are the key properties of N-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(1S)-1-di(propan-2-yloxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine?

N-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(1S)-1-di(propan-2-yloxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine has a molecular weight of 573.62 g/mol, XLogP of 4.66, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(1S)-1-di(propan-2-yloxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine is sourced from PubChem (CID 134926949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).