2-methoxy-3-[2-[3-(2,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoic acid

C35H50BNO8 — CID 131749683

About 2-methoxy-3-[2-[3-(2,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoic acid

2-methoxy-3-[2-[3-(2,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoic acid (PubChem CID 131749683) has the molecular formula C35H50BNO8 and a molecular weight of 623.60 g/mol. Its IUPAC name is 2-methoxy-3-[2-[3-(2,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoic acid.

Molecular Properties

• Compound Name: 2-methoxy-3-[2-[3-(2,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoic acid
• PubChem CID: 131749683
• Molecular Formula: C35H50BNO8
• Molecular Weight: 623.60 g/mol
• Exact Mass: 623.36
• IUPAC Name: 2-methoxy-3-[2-[3-(2,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoic acid
• SMILES: COc1c(CC(NC(=O)CCC2(C)OC3CC4CC(C4(C)C)C3(C)O2)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)O
• InChI: InChI=1S/C35H50BNO8/c1-31(2)20-15-23(31)34(6)25(17-20)42-33(5,44-34)13-12-28(38)37-27(14-19-10-9-11-22(30(39)40)29(19)41-8)36-43-26-18-21-16-24(32(21,3)4)35(26,7)45-36/h9-11,20-21,23-27H,12-18H2,1-8H3,(H,37,38)(H,39,40)
• InChIKey: DLWVCSALDYRETE-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 112.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.60
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[2-[3-(2,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoic acid?

The IUPAC name of 2-methoxy-3-[2-[3-(2,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoic acid (CID 131749683) is 2-methoxy-3-[2-[3-(2,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoic acid.

What is the SMILES notation for 2-methoxy-3-[2-[3-(2,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoic acid?

The canonical SMILES for 2-methoxy-3-[2-[3-(2,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoic acid is COc1c(CC(NC(=O)CCC2(C)OC3CC4CC(C4(C)C)C3(C)O2)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)O.

What is the InChIKey of 2-methoxy-3-[2-[3-(2,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoic acid?

The InChIKey is DLWVCSALDYRETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50BNO8/c1-31(2)20-15-23(31)34(6)25(17-20)42-33(5,44-34)13-12-28(38)37-27(14-19-10-9-11-22(30(39)40)29(19)41-8)36-43-26-18-21-16-24(32(21,3)4)35(26,7)45-36/h9-11,20-21,23-27H,12-18H2,1-8H3,(H,37,38)(H,39,40).

What are the key properties of 2-methoxy-3-[2-[3-(2,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoic acid?

2-methoxy-3-[2-[3-(2,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoic acid has a molecular weight of 623.60 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-3-[2-[3-(2,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoic acid is sourced from PubChem (CID 131749683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).