2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl phosphanyliminophosphanyl carbonate;tert-butyl N-[3-hydroxy-4-[(4-nitrophenyl)methyl-(oxan-4-yloxy)amino]-1-phenylbutan-2-yl]carbamate

C34H48N4O12P2 — CID 90822348

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl phosphanyliminophosphanyl carbonate;tert-butyl N-[3-hydroxy-4-[(4-nitrophenyl)methyl-(oxan-4-yloxy)amino]-1-phenylbutan-2-yl]carbamate

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl phosphanyliminophosphanyl carbonate;tert-butyl N-[3-hydroxy-4-[(4-nitrophenyl)methyl-(oxan-4-yloxy)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 90822348) has the molecular formula C34H48N4O12P2 and a molecular weight of 766.72 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl phosphanyliminophosphanyl carbonate;tert-butyl N-[3-hydroxy-4-[(4-nitrophenyl)methyl-(oxan-4-yloxy)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl phosphanyliminophosphanyl carbonate;tert-butyl N-[3-hydroxy-4-[(4-nitrophenyl)methyl-(oxan-4-yloxy)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 90822348
• Molecular Formula: C34H48N4O12P2
• Molecular Weight: 766.72 g/mol
• Exact Mass: 766.27
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl phosphanyliminophosphanyl carbonate;tert-butyl N-[3-hydroxy-4-[(4-nitrophenyl)methyl-(oxan-4-yloxy)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc([N+](=O)[O-])cc1)OC1CCOCC1.O=C(O/P=N/P)OC1COC2OCCC12
• InChI: InChI=1S/C27H37N3O7.C7H11NO5P2/c1-27(2,3)36-26(32)28-24(17-20-7-5-4-6-8-20)25(31)19-29(37-23-13-15-35-16-14-23)18-21-9-11-22(12-10-21)30(33)34;9-7(13-15-8-14)12-5-3-11-6-4(5)1-2-10-6/h4-12,23-25,31H,13-19H2,1-3H3,(H,28,32);4-6H,1-3,14H2
• InChIKey: FQQUTQVVXOHFRC-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 189.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.72
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl phosphanyliminophosphanyl carbonate;tert-butyl N-[3-hydroxy-4-[(4-nitrophenyl)methyl-(oxan-4-yloxy)amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl phosphanyliminophosphanyl carbonate;tert-butyl N-[3-hydroxy-4-[(4-nitrophenyl)methyl-(oxan-4-yloxy)amino]-1-phenylbutan-2-yl]carbamate (CID 90822348) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl phosphanyliminophosphanyl carbonate;tert-butyl N-[3-hydroxy-4-[(4-nitrophenyl)methyl-(oxan-4-yloxy)amino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl phosphanyliminophosphanyl carbonate;tert-butyl N-[3-hydroxy-4-[(4-nitrophenyl)methyl-(oxan-4-yloxy)amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl phosphanyliminophosphanyl carbonate;tert-butyl N-[3-hydroxy-4-[(4-nitrophenyl)methyl-(oxan-4-yloxy)amino]-1-phenylbutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc([N+](=O)[O-])cc1)OC1CCOCC1.O=C(O/P=N/P)OC1COC2OCCC12.

What is the InChIKey of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl phosphanyliminophosphanyl carbonate;tert-butyl N-[3-hydroxy-4-[(4-nitrophenyl)methyl-(oxan-4-yloxy)amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is FQQUTQVVXOHFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O7.C7H11NO5P2/c1-27(2,3)36-26(32)28-24(17-20-7-5-4-6-8-20)25(31)19-29(37-23-13-15-35-16-14-23)18-21-9-11-22(12-10-21)30(33)34;9-7(13-15-8-14)12-5-3-11-6-4(5)1-2-10-6/h4-12,23-25,31H,13-19H2,1-3H3,(H,28,32);4-6H,1-3,14H2.

What are the key properties of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl phosphanyliminophosphanyl carbonate;tert-butyl N-[3-hydroxy-4-[(4-nitrophenyl)methyl-(oxan-4-yloxy)amino]-1-phenylbutan-2-yl]carbamate?

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl phosphanyliminophosphanyl carbonate;tert-butyl N-[3-hydroxy-4-[(4-nitrophenyl)methyl-(oxan-4-yloxy)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 766.72 g/mol, XLogP of 5.74, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl phosphanyliminophosphanyl carbonate;tert-butyl N-[3-hydroxy-4-[(4-nitrophenyl)methyl-(oxan-4-yloxy)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 90822348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).