2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-butoxy-4-[2-(dibutoxyphosphorylmethoxy)prop-2-enyl-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate

C40H61N2O12PS — CID 89111541

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-butoxy-4-[2-(dibutoxyphosphorylmethoxy)prop-2-enyl-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-butoxy-4-[2-(dibutoxyphosphorylmethoxy)prop-2-enyl-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate (PubChem CID 89111541) has the molecular formula C40H61N2O12PS and a molecular weight of 824.97 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-butoxy-4-[2-(dibutoxyphosphorylmethoxy)prop-2-enyl-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-butoxy-4-[2-(dibutoxyphosphorylmethoxy)prop-2-enyl-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 89111541
• Molecular Formula: C40H61N2O12PS
• Molecular Weight: 824.97 g/mol
• Exact Mass: 824.37
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-butoxy-4-[2-(dibutoxyphosphorylmethoxy)prop-2-enyl-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
• SMILES: C=C(CN(CC(OCCCC)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(OC)cc1)OCP(=O)(OCCCC)OCCCC
• InChI: InChI=1S/C40H61N2O12PS/c1-6-9-22-48-37(36(26-32-15-13-12-14-16-32)41-40(43)54-38-29-50-39-35(38)21-25-49-39)28-42(56(45,46)34-19-17-33(47-5)18-20-34)27-31(4)51-30-55(44,52-23-10-7-2)53-24-11-8-3/h12-20,35-39H,4,6-11,21-30H2,1-3,5H3,(H,41,43)
• InChIKey: XSKDCEIBBIVTJT-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 157.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.97
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[3-butoxy-4-[2-(dibutoxyphosphorylmethoxy)prop-2-enyl-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-butoxy-4-[2-(dibutoxyphosphorylmethoxy)prop-2-enyl-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate (CID 89111541) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-butoxy-4-[2-(dibutoxyphosphorylmethoxy)prop-2-enyl-(4-methoxyphenyl)sulfonylamino]-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-[3-butoxy-4-[2-(dibutoxyphosphorylmethoxy)prop-2-enyl-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-butoxy-4-[2-(dibutoxyphosphorylmethoxy)prop-2-enyl-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate is C=C(CN(CC(OCCCC)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(OC)cc1)OCP(=O)(OCCCC)OCCCC.

What is the InChIKey of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-butoxy-4-[2-(dibutoxyphosphorylmethoxy)prop-2-enyl-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is XSKDCEIBBIVTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H61N2O12PS/c1-6-9-22-48-37(36(26-32-15-13-12-14-16-32)41-40(43)54-38-29-50-39-35(38)21-25-49-39)28-42(56(45,46)34-19-17-33(47-5)18-20-34)27-31(4)51-30-55(44,52-23-10-7-2)53-24-11-8-3/h12-20,35-39H,4,6-11,21-30H2,1-3,5H3,(H,41,43).

What are the key properties of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-butoxy-4-[2-(dibutoxyphosphorylmethoxy)prop-2-enyl-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-butoxy-4-[2-(dibutoxyphosphorylmethoxy)prop-2-enyl-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 824.97 g/mol, XLogP of 7.28, 27 rotatable bonds, 1 hydrogen bond donors, and 12 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-[3-butoxy-4-[2-(dibutoxyphosphorylmethoxy)prop-2-enyl-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 89111541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).