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

C28H46NO10P — CID 134876796

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

N-[(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]-N-[(1S)-1-di(propan-2-yloxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine (PubChem CID 134876796) has the molecular formula C28H46NO10P and a molecular weight of 587.65 g/mol. Its IUPAC name is N-[(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]-N-[(1S)-1-di(propan-2-yloxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine.

Molecular Properties

• Compound Name: N-[(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]-N-[(1S)-1-di(propan-2-yloxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine
• PubChem CID: 134876796
• Molecular Formula: C28H46NO10P
• Molecular Weight: 587.65 g/mol
• Exact Mass: 587.29
• IUPAC Name: N-[(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-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@]2(C)OC(C)(C)O[C@H]12
• InChI: InChI=1S/C28H46NO10P/c1-18(2)37-40(31,38-19(3)4)22(17-32-15-20-13-11-10-12-14-20)29(30)25-24-28(9,39-27(7,8)36-24)23(34-25)21-16-33-26(5,6)35-21/h10-14,18-19,21-25,30H,15-17H2,1-9H3/t21-,22+,23-,24-,25+,28+/m1/s1
• InChIKey: NXIYGEZXXCHOQI-QLLUFJETSA-N
• XLogP: 5.05
• TPSA: 114.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	5.05
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,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]-N-[(1S)-1-di(propan-2-yloxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine?

The IUPAC name of N-[(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]-N-[(1S)-1-di(propan-2-yloxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine (CID 134876796) is N-[(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]-N-[(1S)-1-di(propan-2-yloxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine.

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

The canonical SMILES for N-[(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-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@]2(C)OC(C)(C)O[C@H]12.

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

The InChIKey is NXIYGEZXXCHOQI-QLLUFJETSA-N. The full InChI is InChI=1S/C28H46NO10P/c1-18(2)37-40(31,38-19(3)4)22(17-32-15-20-13-11-10-12-14-20)29(30)25-24-28(9,39-27(7,8)36-24)23(34-25)21-16-33-26(5,6)35-21/h10-14,18-19,21-25,30H,15-17H2,1-9H3/t21-,22+,23-,24-,25+,28+/m1/s1.

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

N-[(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]-N-[(1S)-1-di(propan-2-yloxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine has a molecular weight of 587.65 g/mol, XLogP of 5.05, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]-N-[(1S)-1-di(propan-2-yloxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine is sourced from PubChem (CID 134876796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).