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-bis(phenylmethoxy)phosphoryl-2-methylpropyl]hydroxylamine

C31H44NO9P — CID 134877044

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-bis(phenylmethoxy)phosphoryl-2-methylpropyl]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-bis(phenylmethoxy)phosphoryl-2-methylpropyl]hydroxylamine (PubChem CID 134877044) has the molecular formula C31H44NO9P and a molecular weight of 605.67 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-bis(phenylmethoxy)phosphoryl-2-methylpropyl]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-bis(phenylmethoxy)phosphoryl-2-methylpropyl]hydroxylamine
• PubChem CID: 134877044
• Molecular Formula: C31H44NO9P
• Molecular Weight: 605.67 g/mol
• Exact Mass: 605.28
• 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-bis(phenylmethoxy)phosphoryl-2-methylpropyl]hydroxylamine
• SMILES: CC(C)[C@@H](N(O)[C@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@]2(C)OC(C)(C)O[C@H]12)P(=O)(OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C31H44NO9P/c1-21(2)28(42(34,36-18-22-14-10-8-11-15-22)37-19-23-16-12-9-13-17-23)32(33)27-26-31(7,41-30(5,6)40-26)25(38-27)24-20-35-29(3,4)39-24/h8-17,21,24-28,33H,18-20H2,1-7H3/t24-,25-,26-,27+,28+,31+/m1/s1
• InChIKey: UOYVBAHDBJSYGC-SKEMALGGSA-N
• XLogP: 6.07
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.67
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-bis(phenylmethoxy)phosphoryl-2-methylpropyl]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-bis(phenylmethoxy)phosphoryl-2-methylpropyl]hydroxylamine (CID 134877044) 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-bis(phenylmethoxy)phosphoryl-2-methylpropyl]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-bis(phenylmethoxy)phosphoryl-2-methylpropyl]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-bis(phenylmethoxy)phosphoryl-2-methylpropyl]hydroxylamine is CC(C)[C@@H](N(O)[C@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@]2(C)OC(C)(C)O[C@H]12)P(=O)(OCc1ccccc1)OCc1ccccc1.

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-bis(phenylmethoxy)phosphoryl-2-methylpropyl]hydroxylamine?

The InChIKey is UOYVBAHDBJSYGC-SKEMALGGSA-N. The full InChI is InChI=1S/C31H44NO9P/c1-21(2)28(42(34,36-18-22-14-10-8-11-15-22)37-19-23-16-12-9-13-17-23)32(33)27-26-31(7,41-30(5,6)40-26)25(38-27)24-20-35-29(3,4)39-24/h8-17,21,24-28,33H,18-20H2,1-7H3/t24-,25-,26-,27+,28+,31+/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-bis(phenylmethoxy)phosphoryl-2-methylpropyl]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-bis(phenylmethoxy)phosphoryl-2-methylpropyl]hydroxylamine has a molecular weight of 605.67 g/mol, XLogP of 6.07, 11 rotatable bonds, 1 hydrogen bond donors, and 10 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-bis(phenylmethoxy)phosphoryl-2-methylpropyl]hydroxylamine is sourced from PubChem (CID 134877044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).