2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[6-bis(phenylmethoxy)phosphoryl-2,2-dimethylhexyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C46H59N2O11PS — CID 59131923

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[6-bis(phenylmethoxy)phosphoryl-2,2-dimethylhexyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[6-bis(phenylmethoxy)phosphoryl-2,2-dimethylhexyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59131923) has the molecular formula C46H59N2O11PS and a molecular weight of 879.02 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[6-bis(phenylmethoxy)phosphoryl-2,2-dimethylhexyl]-(4-methoxyphenyl)sulfonylamino]-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-[[6-bis(phenylmethoxy)phosphoryl-2,2-dimethylhexyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 59131923
• Molecular Formula: C46H59N2O11PS
• Molecular Weight: 879.02 g/mol
• Exact Mass: 878.36
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[6-bis(phenylmethoxy)phosphoryl-2,2-dimethylhexyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: COc1ccc(S(=O)(=O)N(CC(O)C(Cc2ccccc2)NC(=O)OC2COC3OCCC23)CC(C)(C)CCCCP(=O)(OCc2ccccc2)OCc2ccccc2)cc1
• InChI: InChI=1S/C46H59N2O11PS/c1-46(2,26-13-14-28-60(51,57-31-36-17-9-5-10-18-36)58-32-37-19-11-6-12-20-37)34-48(61(52,53)39-23-21-38(54-3)22-24-39)30-42(49)41(29-35-15-7-4-8-16-35)47-45(50)59-43-33-56-44-40(43)25-27-55-44/h4-12,15-24,40-44,49H,13-14,25-34H2,1-3H3,(H,47,50)
• InChIKey: XXBXJCXZUNNZNS-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 159.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.02
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N-[4-[[6-bis(phenylmethoxy)phosphoryl-2,2-dimethylhexyl]-(4-methoxyphenyl)sulfonylamino]-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-[[6-bis(phenylmethoxy)phosphoryl-2,2-dimethylhexyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59131923) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[6-bis(phenylmethoxy)phosphoryl-2,2-dimethylhexyl]-(4-methoxyphenyl)sulfonylamino]-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-[[6-bis(phenylmethoxy)phosphoryl-2,2-dimethylhexyl]-(4-methoxyphenyl)sulfonylamino]-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-[[6-bis(phenylmethoxy)phosphoryl-2,2-dimethylhexyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is COc1ccc(S(=O)(=O)N(CC(O)C(Cc2ccccc2)NC(=O)OC2COC3OCCC23)CC(C)(C)CCCCP(=O)(OCc2ccccc2)OCc2ccccc2)cc1.

What is the InChIKey of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[6-bis(phenylmethoxy)phosphoryl-2,2-dimethylhexyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is XXBXJCXZUNNZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H59N2O11PS/c1-46(2,26-13-14-28-60(51,57-31-36-17-9-5-10-18-36)58-32-37-19-11-6-12-20-37)34-48(61(52,53)39-23-21-38(54-3)22-24-39)30-42(49)41(29-35-15-7-4-8-16-35)47-45(50)59-43-33-56-44-40(43)25-27-55-44/h4-12,15-24,40-44,49H,13-14,25-34H2,1-3H3,(H,47,50).

What are the key properties of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[6-bis(phenylmethoxy)phosphoryl-2,2-dimethylhexyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[6-bis(phenylmethoxy)phosphoryl-2,2-dimethylhexyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 879.02 g/mol, XLogP of 7.97, 23 rotatable bonds, 2 hydrogen bond donors, and 11 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-[[6-bis(phenylmethoxy)phosphoryl-2,2-dimethylhexyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59131923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).