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-phenylacetamide

C30H29NO8 — CID 45371563

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-phenylacetamide

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-phenylacetamide (PubChem CID 45371563) has the molecular formula C30H29NO8 and a molecular weight of 531.56 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-phenylacetamide.

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-phenylacetamide
• PubChem CID: 45371563
• Molecular Formula: C30H29NO8
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.19
• 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-phenylacetamide
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)Cc3ccccc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
• InChI: InChI=1S/C30H29NO8/c1-34-23-10-17(11-24(35-2)29(23)36-3)26-18-12-21-22(39-15-38-21)13-19(18)28(20-14-37-30(33)27(20)26)31-25(32)9-16-7-5-4-6-8-16/h4-8,10-13,20,26-28H,9,14-15H2,1-3H3,(H,31,32)/t20-,26+,27-,28+/m0/s1
• InChIKey: NUZQEEYWJLFTKR-PCULNXKLSA-N
• XLogP: 3.78
• TPSA: 101.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-phenylacetamide?

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-phenylacetamide (CID 45371563) 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-phenylacetamide.

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-phenylacetamide?

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-phenylacetamide is COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)Cc3ccccc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.

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-phenylacetamide?

The InChIKey is NUZQEEYWJLFTKR-PCULNXKLSA-N. The full InChI is InChI=1S/C30H29NO8/c1-34-23-10-17(11-24(35-2)29(23)36-3)26-18-12-21-22(39-15-38-21)13-19(18)28(20-14-37-30(33)27(20)26)31-25(32)9-16-7-5-4-6-8-16/h4-8,10-13,20,26-28H,9,14-15H2,1-3H3,(H,31,32)/t20-,26+,27-,28+/m0/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-phenylacetamide?

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-phenylacetamide has a molecular weight of 531.56 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-phenylacetamide is sourced from PubChem (CID 45371563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).