[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-1-(4-hydroxyphenyl)-4-(2-methylpropylamino)butan-2-yl]carbamate

C21H32N2O6 — CID 59131370

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-1-(4-hydroxyphenyl)-4-(2-methylpropylamino)butan-2-yl]carbamate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-1-(4-hydroxyphenyl)-4-(2-methylpropylamino)butan-2-yl]carbamate (PubChem CID 59131370) has the molecular formula C21H32N2O6 and a molecular weight of 408.50 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-1-(4-hydroxyphenyl)-4-(2-methylpropylamino)butan-2-yl]carbamate.

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-1-(4-hydroxyphenyl)-4-(2-methylpropylamino)butan-2-yl]carbamate
• PubChem CID: 59131370
• Molecular Formula: C21H32N2O6
• Molecular Weight: 408.50 g/mol
• Exact Mass: 408.23
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-1-(4-hydroxyphenyl)-4-(2-methylpropylamino)butan-2-yl]carbamate
• SMILES: CC(C)CNC[C@@H](O)[C@H](Cc1ccc(O)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21
• InChI: InChI=1S/C21H32N2O6/c1-13(2)10-22-11-18(25)17(9-14-3-5-15(24)6-4-14)23-21(26)29-19-12-28-20-16(19)7-8-27-20/h3-6,13,16-20,22,24-25H,7-12H2,1-2H3,(H,23,26)/t16-,17-,18+,19-,20+/m0/s1
• InChIKey: QHEKDADQCHZHNZ-UHZRXMQZSA-N
• XLogP: 1.40
• TPSA: 109.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.50
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-1-(4-hydroxyphenyl)-4-(2-methylpropylamino)butan-2-yl]carbamate?

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-1-(4-hydroxyphenyl)-4-(2-methylpropylamino)butan-2-yl]carbamate (CID 59131370) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-1-(4-hydroxyphenyl)-4-(2-methylpropylamino)butan-2-yl]carbamate.

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-1-(4-hydroxyphenyl)-4-(2-methylpropylamino)butan-2-yl]carbamate?

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-1-(4-hydroxyphenyl)-4-(2-methylpropylamino)butan-2-yl]carbamate is CC(C)CNC[C@@H](O)[C@H](Cc1ccc(O)cc1)NC(=O)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-1-(4-hydroxyphenyl)-4-(2-methylpropylamino)butan-2-yl]carbamate?

The InChIKey is QHEKDADQCHZHNZ-UHZRXMQZSA-N. The full InChI is InChI=1S/C21H32N2O6/c1-13(2)10-22-11-18(25)17(9-14-3-5-15(24)6-4-14)23-21(26)29-19-12-28-20-16(19)7-8-27-20/h3-6,13,16-20,22,24-25H,7-12H2,1-2H3,(H,23,26)/t16-,17-,18+,19-,20+/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-1-(4-hydroxyphenyl)-4-(2-methylpropylamino)butan-2-yl]carbamate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-1-(4-hydroxyphenyl)-4-(2-methylpropylamino)butan-2-yl]carbamate has a molecular weight of 408.50 g/mol, XLogP of 1.40, 9 rotatable bonds, 4 hydrogen bond donors, and 7 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-1-(4-hydroxyphenyl)-4-(2-methylpropylamino)butan-2-yl]carbamate is sourced from PubChem (CID 59131370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).