N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-fluoroacetamide;(2R,3R,4S,5R,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol

C58H59F2NO14 — CID 158663881

About N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-fluoroacetamide;(2R,3R,4S,5R,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol

N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-fluoroacetamide;(2R,3R,4S,5R,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol (PubChem CID 158663881) has the molecular formula C58H59F2NO14 and a molecular weight of 1032.10 g/mol. Its IUPAC name is N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-fluoroacetamide;(2R,3R,4S,5R,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol.

Molecular Properties

• Compound Name: N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-fluoroacetamide;(2R,3R,4S,5R,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
• PubChem CID: 158663881
• Molecular Formula: C58H59F2NO14
• Molecular Weight: 1032.10 g/mol
• Exact Mass: 1031.39
• IUPAC Name: N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-fluoroacetamide;(2R,3R,4S,5R,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)CF)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.O[C@@]1(F)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C34H35FO6.C24H24FNO8/c35-34(36)33(40-24-29-19-11-4-12-20-29)32(39-23-28-17-9-3-10-18-28)31(38-22-27-15-7-2-8-16-27)30(41-34)25-37-21-26-13-5-1-6-14-26;1-29-17-4-11(5-18(30-2)23(17)31-3)20-12-6-15-16(34-10-33-15)7-13(12)22(26-19(27)8-25)14-9-32-24(28)21(14)20/h1-20,30-33,36H,21-25H2;4-7,14,20-22H,8-10H2,1-3H3,(H,26,27)/t30-,31-,32+,33-,34-;14-,20+,21-,22+/m10/s1
• InChIKey: IDCGLHIIDXECBP-LJNXFDRMSA-N
• XLogP: 8.48
• TPSA: 167.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.10
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-fluoroacetamide;(2R,3R,4S,5R,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?

The IUPAC name of N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-fluoroacetamide;(2R,3R,4S,5R,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol (CID 158663881) is N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-fluoroacetamide;(2R,3R,4S,5R,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol.

What is the SMILES notation for N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-fluoroacetamide;(2R,3R,4S,5R,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?

The canonical SMILES for N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-fluoroacetamide;(2R,3R,4S,5R,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol is COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)CF)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.O[C@@]1(F)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-fluoroacetamide;(2R,3R,4S,5R,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?

The InChIKey is IDCGLHIIDXECBP-LJNXFDRMSA-N. The full InChI is InChI=1S/C34H35FO6.C24H24FNO8/c35-34(36)33(40-24-29-19-11-4-12-20-29)32(39-23-28-17-9-3-10-18-28)31(38-22-27-15-7-2-8-16-27)30(41-34)25-37-21-26-13-5-1-6-14-26;1-29-17-4-11(5-18(30-2)23(17)31-3)20-12-6-15-16(34-10-33-15)7-13(12)22(26-19(27)8-25)14-9-32-24(28)21(14)20/h1-20,30-33,36H,21-25H2;4-7,14,20-22H,8-10H2,1-3H3,(H,26,27)/t30-,31-,32+,33-,34-;14-,20+,21-,22+/m10/s1.

What are the key properties of N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-fluoroacetamide;(2R,3R,4S,5R,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?

N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-fluoroacetamide;(2R,3R,4S,5R,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol has a molecular weight of 1032.10 g/mol, XLogP of 8.48, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-fluoroacetamide;(2R,3R,4S,5R,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol is sourced from PubChem (CID 158663881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).