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-phenylmethoxyethyl]hydroxylamine

C36H46NO10P — CID 134877012

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-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-bis(phenylmethoxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine (PubChem CID 134877012) has the molecular formula C36H46NO10P and a molecular weight of 683.74 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-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-bis(phenylmethoxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine
• PubChem CID: 134877012
• Molecular Formula: C36H46NO10P
• Molecular Weight: 683.74 g/mol
• Exact Mass: 683.29
• 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-bis(phenylmethoxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine
• SMILES: CC1(C)OC[C@H]([C@H]2O[C@H](N(O)[C@H](COCc3ccccc3)P(=O)(OCc3ccccc3)OCc3ccccc3)[C@H]3OC(C)(C)O[C@@]23C)O1
• InChI: InChI=1S/C36H46NO10P/c1-34(2)41-24-29(45-34)31-36(5)32(46-35(3,4)47-36)33(44-31)37(38)30(25-40-21-26-15-9-6-10-16-26)48(39,42-22-27-17-11-7-12-18-27)43-23-28-19-13-8-14-20-28/h6-20,29-33,38H,21-25H2,1-5H3/t29-,30+,31-,32-,33+,36+/m1/s1
• InChIKey: VMICBSCFAAURDL-LHHHQPJZSA-N
• XLogP: 6.63
• TPSA: 114.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	683.74
LogP ≤ 5	6.63
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-bis(phenylmethoxy)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-bis(phenylmethoxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine (CID 134877012) 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-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-bis(phenylmethoxy)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-bis(phenylmethoxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine is CC1(C)OC[C@H]([C@H]2O[C@H](N(O)[C@H](COCc3ccccc3)P(=O)(OCc3ccccc3)OCc3ccccc3)[C@H]3OC(C)(C)O[C@@]23C)O1.

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-phenylmethoxyethyl]hydroxylamine?

The InChIKey is VMICBSCFAAURDL-LHHHQPJZSA-N. The full InChI is InChI=1S/C36H46NO10P/c1-34(2)41-24-29(45-34)31-36(5)32(46-35(3,4)47-36)33(44-31)37(38)30(25-40-21-26-15-9-6-10-16-26)48(39,42-22-27-17-11-7-12-18-27)43-23-28-19-13-8-14-20-28/h6-20,29-33,38H,21-25H2,1-5H3/t29-,30+,31-,32-,33+,36+/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-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-bis(phenylmethoxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine has a molecular weight of 683.74 g/mol, XLogP of 6.63, 14 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-bis(phenylmethoxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine is sourced from PubChem (CID 134877012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).