N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-spiro[2H-1-benzofuran-3,1'-cyclopentane]-6-ylacetamide

C34H40BNO5 — CID 164899450

About N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-spiro[2H-1-benzofuran-3,1'-cyclopentane]-6-ylacetamide

N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-spiro[2H-1-benzofuran-3,1'-cyclopentane]-6-ylacetamide (PubChem CID 164899450) has the molecular formula C34H40BNO5 and a molecular weight of 553.51 g/mol. Its IUPAC name is N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-spiro[2H-1-benzofuran-3,1'-cyclopentane]-6-ylacetamide.

Molecular Properties

• Compound Name: N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-spiro[2H-1-benzofuran-3,1'-cyclopentane]-6-ylacetamide
• PubChem CID: 164899450
• Molecular Formula: C34H40BNO5
• Molecular Weight: 553.51 g/mol
• Exact Mass: 553.30
• IUPAC Name: N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-spiro[2H-1-benzofuran-3,1'-cyclopentane]-6-ylacetamide
• SMILES: CC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4coc5ccccc45)NC(=O)Cc4ccc5c(c4)OCC54CCCC4)O[C@@]3(C)[C@H]1C2
• InChI: InChI=1S/C34H40BNO5/c1-32(2)23-17-28(32)33(3)29(18-23)40-35(41-33)30(16-22-19-38-26-9-5-4-8-24(22)26)36-31(37)15-21-10-11-25-27(14-21)39-20-34(25)12-6-7-13-34/h4-5,8-11,14,19,23,28-30H,6-7,12-13,15-18,20H2,1-3H3,(H,36,37)/t23-,28-,29+,30-,33-/m0/s1
• InChIKey: MAKLJXHVEGYAHF-YUCOWNEHSA-N
• XLogP: 6.17
• TPSA: 69.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.51
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-spiro[2H-1-benzofuran-3,1'-cyclopentane]-6-ylacetamide?

The IUPAC name of N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-spiro[2H-1-benzofuran-3,1'-cyclopentane]-6-ylacetamide (CID 164899450) is N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-spiro[2H-1-benzofuran-3,1'-cyclopentane]-6-ylacetamide.

What is the SMILES notation for N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-spiro[2H-1-benzofuran-3,1'-cyclopentane]-6-ylacetamide?

The canonical SMILES for N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-spiro[2H-1-benzofuran-3,1'-cyclopentane]-6-ylacetamide is CC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4coc5ccccc45)NC(=O)Cc4ccc5c(c4)OCC54CCCC4)O[C@@]3(C)[C@H]1C2.

What is the InChIKey of N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-spiro[2H-1-benzofuran-3,1'-cyclopentane]-6-ylacetamide?

The InChIKey is MAKLJXHVEGYAHF-YUCOWNEHSA-N. The full InChI is InChI=1S/C34H40BNO5/c1-32(2)23-17-28(32)33(3)29(18-23)40-35(41-33)30(16-22-19-38-26-9-5-4-8-24(22)26)36-31(37)15-21-10-11-25-27(14-21)39-20-34(25)12-6-7-13-34/h4-5,8-11,14,19,23,28-30H,6-7,12-13,15-18,20H2,1-3H3,(H,36,37)/t23-,28-,29+,30-,33-/m0/s1.

What are the key properties of N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-spiro[2H-1-benzofuran-3,1'-cyclopentane]-6-ylacetamide?

N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-spiro[2H-1-benzofuran-3,1'-cyclopentane]-6-ylacetamide has a molecular weight of 553.51 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-spiro[2H-1-benzofuran-3,1'-cyclopentane]-6-ylacetamide is sourced from PubChem (CID 164899450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).