[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(oxan-4-yloxyamino)-1-phenylbutan-2-yl]carbamate;1-methyl-3-phenylmethoxybenzene

C36H46N2O8 — CID 91537443

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(oxan-4-yloxyamino)-1-phenylbutan-2-yl]carbamate;1-methyl-3-phenylmethoxybenzene

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(oxan-4-yloxyamino)-1-phenylbutan-2-yl]carbamate;1-methyl-3-phenylmethoxybenzene (PubChem CID 91537443) has the molecular formula C36H46N2O8 and a molecular weight of 634.77 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(oxan-4-yloxyamino)-1-phenylbutan-2-yl]carbamate;1-methyl-3-phenylmethoxybenzene.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(oxan-4-yloxyamino)-1-phenylbutan-2-yl]carbamate;1-methyl-3-phenylmethoxybenzene
• PubChem CID: 91537443
• Molecular Formula: C36H46N2O8
• Molecular Weight: 634.77 g/mol
• Exact Mass: 634.33
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(oxan-4-yloxyamino)-1-phenylbutan-2-yl]carbamate;1-methyl-3-phenylmethoxybenzene
• SMILES: Cc1cccc(OCc2ccccc2)c1.O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNOC1CCOCC1)O[C@H]1CO[C@H]2OCC[C@H]21
• InChI: InChI=1S/C22H32N2O7.C14H14O/c25-19(13-23-31-16-6-9-27-10-7-16)18(12-15-4-2-1-3-5-15)24-22(26)30-20-14-29-21-17(20)8-11-28-21;1-12-6-5-9-14(10-12)15-11-13-7-3-2-4-8-13/h1-5,16-21,23,25H,6-14H2,(H,24,26);2-10H,11H2,1H3/t17-,18-,19+,20-,21+;/m0./s1
• InChIKey: JDALGHJWUXVSMZ-VDUHGPFJSA-N
• XLogP: 4.72
• TPSA: 116.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.77
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(oxan-4-yloxyamino)-1-phenylbutan-2-yl]carbamate;1-methyl-3-phenylmethoxybenzene?

The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(oxan-4-yloxyamino)-1-phenylbutan-2-yl]carbamate;1-methyl-3-phenylmethoxybenzene (CID 91537443) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(oxan-4-yloxyamino)-1-phenylbutan-2-yl]carbamate;1-methyl-3-phenylmethoxybenzene.

What is the SMILES notation for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(oxan-4-yloxyamino)-1-phenylbutan-2-yl]carbamate;1-methyl-3-phenylmethoxybenzene?

The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(oxan-4-yloxyamino)-1-phenylbutan-2-yl]carbamate;1-methyl-3-phenylmethoxybenzene is Cc1cccc(OCc2ccccc2)c1.O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNOC1CCOCC1)O[C@H]1CO[C@H]2OCC[C@H]21.

What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(oxan-4-yloxyamino)-1-phenylbutan-2-yl]carbamate;1-methyl-3-phenylmethoxybenzene?

The InChIKey is JDALGHJWUXVSMZ-VDUHGPFJSA-N. The full InChI is InChI=1S/C22H32N2O7.C14H14O/c25-19(13-23-31-16-6-9-27-10-7-16)18(12-15-4-2-1-3-5-15)24-22(26)30-20-14-29-21-17(20)8-11-28-21;1-12-6-5-9-14(10-12)15-11-13-7-3-2-4-8-13/h1-5,16-21,23,25H,6-14H2,(H,24,26);2-10H,11H2,1H3/t17-,18-,19+,20-,21+;/m0./s1.

What are the key properties of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(oxan-4-yloxyamino)-1-phenylbutan-2-yl]carbamate;1-methyl-3-phenylmethoxybenzene?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(oxan-4-yloxyamino)-1-phenylbutan-2-yl]carbamate;1-methyl-3-phenylmethoxybenzene has a molecular weight of 634.77 g/mol, XLogP of 4.72, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(oxan-4-yloxyamino)-1-phenylbutan-2-yl]carbamate;1-methyl-3-phenylmethoxybenzene is sourced from PubChem (CID 91537443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).