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]-2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide

C30H33F2NO13 — CID 58018218

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]-2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide

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]-2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide (PubChem CID 58018218) has the molecular formula C30H33F2NO13 and a molecular weight of 653.58 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]-2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide.

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]-2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
• PubChem CID: 58018218
• Molecular Formula: C30H33F2NO13
• Molecular Weight: 653.58 g/mol
• Exact Mass: 653.19
• 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]-2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)C(F)(F)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC
• InChI: InChI=1S/C30H33F2NO13/c1-40-17-4-11(5-18(41-2)26(17)42-3)20-12-6-15-16(45-10-44-15)7-13(12)22(14-9-43-28(38)21(14)20)33-29(39)30(31,32)27-25(37)24(36)23(35)19(8-34)46-27/h4-7,14,19-25,27,34-37H,8-10H2,1-3H3,(H,33,39)/t14?,19-,20-,21+,22-,23-,24+,25-,27-/m1/s1
• InChIKey: JGBAWEUKMZURNJ-TUKIGBMDSA-N
• XLogP: 0.01
• TPSA: 191.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.58
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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]-2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide?

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]-2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide (CID 58018218) 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]-2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide.

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]-2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide?

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]-2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide is COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)C(F)(F)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)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]-2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide?

The InChIKey is JGBAWEUKMZURNJ-TUKIGBMDSA-N. The full InChI is InChI=1S/C30H33F2NO13/c1-40-17-4-11(5-18(41-2)26(17)42-3)20-12-6-15-16(45-10-44-15)7-13(12)22(14-9-43-28(38)21(14)20)33-29(39)30(31,32)27-25(37)24(36)23(35)19(8-34)46-27/h4-7,14,19-25,27,34-37H,8-10H2,1-3H3,(H,33,39)/t14?,19-,20-,21+,22-,23-,24+,25-,27-/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]-2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide?

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]-2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide has a molecular weight of 653.58 g/mol, XLogP of 0.01, 8 rotatable bonds, 5 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]-2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide is sourced from PubChem (CID 58018218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).