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

C58H56ClF2NO13 — CID 58018238

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

N-[(5S,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(3R,4S,5R,6R)-2-chloro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2-difluoroacetamide (PubChem CID 58018238) has the molecular formula C58H56ClF2NO13 and a molecular weight of 1048.53 g/mol. Its IUPAC name is N-[(5S,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(3R,4S,5R,6R)-2-chloro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2-difluoroacetamide.

Molecular Properties

• Compound Name: N-[(5S,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(3R,4S,5R,6R)-2-chloro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2-difluoroacetamide
• PubChem CID: 58018238
• Molecular Formula: C58H56ClF2NO13
• Molecular Weight: 1048.53 g/mol
• Exact Mass: 1047.34
• IUPAC Name: N-[(5S,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(3R,4S,5R,6R)-2-chloro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2-difluoroacetamide
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)C(F)(F)C3(Cl)O[C@H](COCc5ccccc5)[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@H]3OCc3ccccc3)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC
• InChI: InChI=1S/C58H56ClF2NO13/c1-65-45-24-39(25-46(66-2)51(45)67-3)48-40-26-43-44(74-34-73-43)27-41(40)50(42-32-72-55(63)49(42)48)62-56(64)58(60,61)57(59)54(71-31-38-22-14-7-15-23-38)53(70-30-37-20-12-6-13-21-37)52(69-29-36-18-10-5-11-19-36)47(75-57)33-68-28-35-16-8-4-9-17-35/h4-27,42,47-50,52-54H,28-34H2,1-3H3,(H,62,64)/t42?,47-,48-,49+,50-,52-,53+,54-,57?/m1/s1
• InChIKey: MFXLCFWOMDKTRF-IDCHNOMESA-N
• XLogP: 9.48
• TPSA: 147.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.53
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(5S,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(3R,4S,5R,6R)-2-chloro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2-difluoroacetamide (CID 58018238) is N-[(5S,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(3R,4S,5R,6R)-2-chloro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2-difluoroacetamide.

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

The canonical SMILES for N-[(5S,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(3R,4S,5R,6R)-2-chloro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2-difluoroacetamide is COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)C(F)(F)C3(Cl)O[C@H](COCc5ccccc5)[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@H]3OCc3ccccc3)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC.

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

The InChIKey is MFXLCFWOMDKTRF-IDCHNOMESA-N. The full InChI is InChI=1S/C58H56ClF2NO13/c1-65-45-24-39(25-46(66-2)51(45)67-3)48-40-26-43-44(74-34-73-43)27-41(40)50(42-32-72-55(63)49(42)48)62-56(64)58(60,61)57(59)54(71-31-38-22-14-7-15-23-38)53(70-30-37-20-12-6-13-21-37)52(69-29-36-18-10-5-11-19-36)47(75-57)33-68-28-35-16-8-4-9-17-35/h4-27,42,47-50,52-54H,28-34H2,1-3H3,(H,62,64)/t42?,47-,48-,49+,50-,52-,53+,54-,57?/m1/s1.

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

N-[(5S,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(3R,4S,5R,6R)-2-chloro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2-difluoroacetamide has a molecular weight of 1048.53 g/mol, XLogP of 9.48, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(3R,4S,5R,6R)-2-chloro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 58018238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).