2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(3,4-dihydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C24H30N2O7 — CID 59132330

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(3,4-dihydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(3,4-dihydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59132330) has the molecular formula C24H30N2O7 and a molecular weight of 458.51 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(3,4-dihydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(3,4-dihydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 59132330
• Molecular Formula: C24H30N2O7
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.21
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(3,4-dihydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: O=C(NC(Cc1ccccc1)C(O)CNCc1ccc(O)c(O)c1)OC1COC2OCCC12
• InChI: InChI=1S/C24H30N2O7/c27-19-7-6-16(11-20(19)28)12-25-13-21(29)18(10-15-4-2-1-3-5-15)26-24(30)33-22-14-32-23-17(22)8-9-31-23/h1-7,11,17-18,21-23,25,27-29H,8-10,12-14H2,(H,26,30)
• InChIKey: SAIXLVABBUTXKX-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 129.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.51
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 N-[4-[(3,4-dihydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(3,4-dihydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59132330) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(3,4-dihydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(3,4-dihydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(3,4-dihydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is O=C(NC(Cc1ccccc1)C(O)CNCc1ccc(O)c(O)c1)OC1COC2OCCC12.

What is the InChIKey of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(3,4-dihydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is SAIXLVABBUTXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O7/c27-19-7-6-16(11-20(19)28)12-25-13-21(29)18(10-15-4-2-1-3-5-15)26-24(30)33-22-14-32-23-17(22)8-9-31-23/h1-7,11,17-18,21-23,25,27-29H,8-10,12-14H2,(H,26,30).

What are the key properties of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(3,4-dihydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(3,4-dihydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 458.51 g/mol, XLogP of 1.65, 9 rotatable bonds, 5 hydrogen bond donors, and 8 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 N-[4-[(3,4-dihydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59132330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).