3-(bromomethyl)-7-methyl-1-benzofuran;(1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(4-methyl-1-benzofuran-3-yl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2-hydroxy-3-methylbenzaldehyde;(7-methyl-1-benzofuran-3-yl)methanol;(1R)-2-(4-methyl-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]-N,N-bis(trimethylsilyl)ethanamine;methyl 7-methyl-1-benzofuran-3-carboxylate;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane;(1S,2S,8S)-2,9,9-trimethyl-4-[(7-methyl-1-benzofuran-3-yl)methyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

C123H153B4BrClNO20Si2 — CID 164985317

About 3-(bromomethyl)-7-methyl-1-benzofuran;(1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(4-methyl-1-benzofuran-3-yl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2-hydroxy-3-methylbenzaldehyde;(7-methyl-1-benzofuran-3-yl)methanol;(1R)-2-(4-methyl-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]-N,N-bis(trimethylsilyl)ethanamine;methyl 7-methyl-1-benzofuran-3-carboxylate;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane;(1S,2S,8S)-2,9,9-trimethyl-4-[(7-methyl-1-benzofuran-3-yl)methyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

3-(bromomethyl)-7-methyl-1-benzofuran;(1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(4-methyl-1-benzofuran-3-yl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2-hydroxy-3-methylbenzaldehyde;(7-methyl-1-benzofuran-3-yl)methanol;(1R)-2-(4-methyl-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]-N,N-bis(trimethylsilyl)ethanamine;methyl 7-methyl-1-benzofuran-3-carboxylate;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane;(1S,2S,8S)-2,9,9-trimethyl-4-[(7-methyl-1-benzofuran-3-yl)methyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 164985317) has the molecular formula C123H153B4BrClNO20Si2 and a molecular weight of 2180.34 g/mol. Its IUPAC name is 3-(bromomethyl)-7-methyl-1-benzofuran;(1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(4-methyl-1-benzofuran-3-yl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2-hydroxy-3-methylbenzaldehyde;(7-methyl-1-benzofuran-3-yl)methanol;(1R)-2-(4-methyl-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]-N,N-bis(trimethylsilyl)ethanamine;methyl 7-methyl-1-benzofuran-3-carboxylate;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane;(1S,2S,8S)-2,9,9-trimethyl-4-[(7-methyl-1-benzofuran-3-yl)methyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

Molecular Properties

• Compound Name: 3-(bromomethyl)-7-methyl-1-benzofuran;(1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(4-methyl-1-benzofuran-3-yl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2-hydroxy-3-methylbenzaldehyde;(7-methyl-1-benzofuran-3-yl)methanol;(1R)-2-(4-methyl-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]-N,N-bis(trimethylsilyl)ethanamine;methyl 7-methyl-1-benzofuran-3-carboxylate;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane;(1S,2S,8S)-2,9,9-trimethyl-4-[(7-methyl-1-benzofuran-3-yl)methyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
• PubChem CID: 164985317
• Molecular Formula: C123H153B4BrClNO20Si2
• Molecular Weight: 2180.34 g/mol
• Exact Mass: 2177.98
• IUPAC Name: 3-(bromomethyl)-7-methyl-1-benzofuran;(1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(4-methyl-1-benzofuran-3-yl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2-hydroxy-3-methylbenzaldehyde;(7-methyl-1-benzofuran-3-yl)methanol;(1R)-2-(4-methyl-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]-N,N-bis(trimethylsilyl)ethanamine;methyl 7-methyl-1-benzofuran-3-carboxylate;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane;(1S,2S,8S)-2,9,9-trimethyl-4-[(7-methyl-1-benzofuran-3-yl)methyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
• SMILES: COC(=O)c1coc2c(C)cccc12.Cc1cccc(C=O)c1O.Cc1cccc2c(CB3OC(C)(C)C(C)(C)O3)coc12.Cc1cccc2c(CB3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)coc12.Cc1cccc2c(CBr)coc12.Cc1cccc2c(CO)coc12.Cc1cccc2occ(C[C@@H](B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)N([Si](C)(C)C)[Si](C)(C)C)c12.Cc1cccc2occ(C[C@@H](Cl)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)c12
• InChI: InChI=1S/C27H44BNO3Si2.C21H26BClO3.C20H25BO3.C16H21BO3.C11H10O3.C10H9BrO.C10H10O2.C8H8O2/c1-18-12-11-13-21-25(18)19(17-30-21)14-24(29(33(5,6)7)34(8,9)10)28-31-23-16-20-15-22(26(20,2)3)27(23,4)32-28;1-12-6-5-7-15-19(12)13(11-24-15)8-18(23)22-25-17-10-14-9-16(20(14,2)3)21(17,4)26-22;1-12-6-5-7-15-13(11-22-18(12)15)10-21-23-17-9-14-8-16(19(14,2)3)20(17,4)24-21;1-11-7-6-8-13-12(10-18-14(11)13)9-17-19-15(2,3)16(4,5)20-17;1-7-4-3-5-8-9(11(12)13-2)6-14-10(7)8;2*1-7-3-2-4-9-8(5-11)6-12-10(7)9;1-6-3-2-4-7(5-9)8(6)10/h11-13,17,20,22-24H,14-16H2,1-10H3;5-7,11,14,16-18H,8-10H2,1-4H3;5-7,11,14,16-17H,8-10H2,1-4H3;6-8,10H,9H2,1-5H3;3-6H,1-2H3;2-4,6H,5H2,1H3;2-4,6,11H,5H2,1H3;2-5,10H,1H3/t20-,22-,23+,24-,27-;14-,16-,17+,18+,21-;14-,16-,17?,20-;;;;;/m000...../s1
• InChIKey: GBPNXJJWGWBEBK-UCZPPEJBSA-N
• XLogP: 30.43
• TPSA: 252.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2180.34
LogP ≤ 5	30.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-7-methyl-1-benzofuran;(1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(4-methyl-1-benzofuran-3-yl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2-hydroxy-3-methylbenzaldehyde;(7-methyl-1-benzofuran-3-yl)methanol;(1R)-2-(4-methyl-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]-N,N-bis(trimethylsilyl)ethanamine;methyl 7-methyl-1-benzofuran-3-carboxylate;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane;(1S,2S,8S)-2,9,9-trimethyl-4-[(7-methyl-1-benzofuran-3-yl)methyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?

The IUPAC name of 3-(bromomethyl)-7-methyl-1-benzofuran;(1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(4-methyl-1-benzofuran-3-yl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2-hydroxy-3-methylbenzaldehyde;(7-methyl-1-benzofuran-3-yl)methanol;(1R)-2-(4-methyl-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]-N,N-bis(trimethylsilyl)ethanamine;methyl 7-methyl-1-benzofuran-3-carboxylate;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane;(1S,2S,8S)-2,9,9-trimethyl-4-[(7-methyl-1-benzofuran-3-yl)methyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (CID 164985317) is 3-(bromomethyl)-7-methyl-1-benzofuran;(1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(4-methyl-1-benzofuran-3-yl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2-hydroxy-3-methylbenzaldehyde;(7-methyl-1-benzofuran-3-yl)methanol;(1R)-2-(4-methyl-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]-N,N-bis(trimethylsilyl)ethanamine;methyl 7-methyl-1-benzofuran-3-carboxylate;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane;(1S,2S,8S)-2,9,9-trimethyl-4-[(7-methyl-1-benzofuran-3-yl)methyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

What is the SMILES notation for 3-(bromomethyl)-7-methyl-1-benzofuran;(1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(4-methyl-1-benzofuran-3-yl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2-hydroxy-3-methylbenzaldehyde;(7-methyl-1-benzofuran-3-yl)methanol;(1R)-2-(4-methyl-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]-N,N-bis(trimethylsilyl)ethanamine;methyl 7-methyl-1-benzofuran-3-carboxylate;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane;(1S,2S,8S)-2,9,9-trimethyl-4-[(7-methyl-1-benzofuran-3-yl)methyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?

The canonical SMILES for 3-(bromomethyl)-7-methyl-1-benzofuran;(1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(4-methyl-1-benzofuran-3-yl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2-hydroxy-3-methylbenzaldehyde;(7-methyl-1-benzofuran-3-yl)methanol;(1R)-2-(4-methyl-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]-N,N-bis(trimethylsilyl)ethanamine;methyl 7-methyl-1-benzofuran-3-carboxylate;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane;(1S,2S,8S)-2,9,9-trimethyl-4-[(7-methyl-1-benzofuran-3-yl)methyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is COC(=O)c1coc2c(C)cccc12.Cc1cccc(C=O)c1O.Cc1cccc2c(CB3OC(C)(C)C(C)(C)O3)coc12.Cc1cccc2c(CB3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)coc12.Cc1cccc2c(CBr)coc12.Cc1cccc2c(CO)coc12.Cc1cccc2occ(C[C@@H](B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)N([Si](C)(C)C)[Si](C)(C)C)c12.Cc1cccc2occ(C[C@@H](Cl)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)c12.

What is the InChIKey of 3-(bromomethyl)-7-methyl-1-benzofuran;(1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(4-methyl-1-benzofuran-3-yl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2-hydroxy-3-methylbenzaldehyde;(7-methyl-1-benzofuran-3-yl)methanol;(1R)-2-(4-methyl-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]-N,N-bis(trimethylsilyl)ethanamine;methyl 7-methyl-1-benzofuran-3-carboxylate;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane;(1S,2S,8S)-2,9,9-trimethyl-4-[(7-methyl-1-benzofuran-3-yl)methyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?

The InChIKey is GBPNXJJWGWBEBK-UCZPPEJBSA-N. The full InChI is InChI=1S/C27H44BNO3Si2.C21H26BClO3.C20H25BO3.C16H21BO3.C11H10O3.C10H9BrO.C10H10O2.C8H8O2/c1-18-12-11-13-21-25(18)19(17-30-21)14-24(29(33(5,6)7)34(8,9)10)28-31-23-16-20-15-22(26(20,2)3)27(23,4)32-28;1-12-6-5-7-15-19(12)13(11-24-15)8-18(23)22-25-17-10-14-9-16(20(14,2)3)21(17,4)26-22;1-12-6-5-7-15-13(11-22-18(12)15)10-21-23-17-9-14-8-16(19(14,2)3)20(17,4)24-21;1-11-7-6-8-13-12(10-18-14(11)13)9-17-19-15(2,3)16(4,5)20-17;1-7-4-3-5-8-9(11(12)13-2)6-14-10(7)8;2*1-7-3-2-4-9-8(5-11)6-12-10(7)9;1-6-3-2-4-7(5-9)8(6)10/h11-13,17,20,22-24H,14-16H2,1-10H3;5-7,11,14,16-18H,8-10H2,1-4H3;5-7,11,14,16-17H,8-10H2,1-4H3;6-8,10H,9H2,1-5H3;3-6H,1-2H3;2-4,6H,5H2,1H3;2-4,6,11H,5H2,1H3;2-5,10H,1H3/t20-,22-,23+,24-,27-;14-,16-,17+,18+,21-;14-,16-,17?,20-;;;;;/m000...../s1.

What are the key properties of 3-(bromomethyl)-7-methyl-1-benzofuran;(1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(4-methyl-1-benzofuran-3-yl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2-hydroxy-3-methylbenzaldehyde;(7-methyl-1-benzofuran-3-yl)methanol;(1R)-2-(4-methyl-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]-N,N-bis(trimethylsilyl)ethanamine;methyl 7-methyl-1-benzofuran-3-carboxylate;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane;(1S,2S,8S)-2,9,9-trimethyl-4-[(7-methyl-1-benzofuran-3-yl)methyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?

3-(bromomethyl)-7-methyl-1-benzofuran;(1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(4-methyl-1-benzofuran-3-yl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2-hydroxy-3-methylbenzaldehyde;(7-methyl-1-benzofuran-3-yl)methanol;(1R)-2-(4-methyl-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]-N,N-bis(trimethylsilyl)ethanamine;methyl 7-methyl-1-benzofuran-3-carboxylate;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane;(1S,2S,8S)-2,9,9-trimethyl-4-[(7-methyl-1-benzofuran-3-yl)methyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 2180.34 g/mol, XLogP of 30.43, 17 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(bromomethyl)-7-methyl-1-benzofuran;(1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(4-methyl-1-benzofuran-3-yl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2-hydroxy-3-methylbenzaldehyde;(7-methyl-1-benzofuran-3-yl)methanol;(1R)-2-(4-methyl-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]-N,N-bis(trimethylsilyl)ethanamine;methyl 7-methyl-1-benzofuran-3-carboxylate;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane;(1S,2S,8S)-2,9,9-trimethyl-4-[(7-methyl-1-benzofuran-3-yl)methyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 164985317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).