(1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;(1R)-2-(2,3-dihydro-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

C46H70B2ClNO6Si2 — CID 162166520

About (1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;(1R)-2-(2,3-dihydro-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

(1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;(1R)-2-(2,3-dihydro-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 (PubChem CID 162166520) has the molecular formula C46H70B2ClNO6Si2 and a molecular weight of 846.32 g/mol. Its IUPAC name is (1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;(1R)-2-(2,3-dihydro-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.

Molecular Properties

• Compound Name: (1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;(1R)-2-(2,3-dihydro-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
• PubChem CID: 162166520
• Molecular Formula: C46H70B2ClNO6Si2
• Molecular Weight: 846.32 g/mol
• Exact Mass: 845.46
• IUPAC Name: (1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;(1R)-2-(2,3-dihydro-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
• SMILES: CC1(C)[C@@H]2C[C@H]3OB([C@H](CC4COc5ccccc54)N([Si](C)(C)C)[Si](C)(C)C)O[C@@]3(C)[C@H]1C2.CC1(C)[C@@H]2C[C@H]3OB([C@H](Cl)CC4COc5ccccc54)O[C@@]3(C)[C@H]1C2
• InChI: InChI=1S/C26H44BNO3Si2.C20H26BClO3/c1-25(2)19-15-22(25)26(3)23(16-19)30-27(31-26)24(28(32(4,5)6)33(7,8)9)14-18-17-29-21-13-11-10-12-20(18)21;1-19(2)13-9-16(19)20(3)17(10-13)24-21(25-20)18(22)8-12-11-23-15-7-5-4-6-14(12)15/h10-13,18-19,22-24H,14-17H2,1-9H3;4-7,12-13,16-18H,8-11H2,1-3H3/t18?,19-,22-,23+,24-,26-;12?,13-,16-,17+,18+,20-/m00/s1
• InChIKey: ZNFACHRUSCRLEV-BCHBTXRQSA-N
• XLogP: 10.59
• TPSA: 58.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.32
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;(1R)-2-(2,3-dihydro-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?

The IUPAC name of (1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;(1R)-2-(2,3-dihydro-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 (CID 162166520) is (1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;(1R)-2-(2,3-dihydro-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.

What is the SMILES notation for (1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;(1R)-2-(2,3-dihydro-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?

The canonical SMILES for (1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;(1R)-2-(2,3-dihydro-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 is CC1(C)[C@@H]2C[C@H]3OB([C@H](CC4COc5ccccc54)N([Si](C)(C)C)[Si](C)(C)C)O[C@@]3(C)[C@H]1C2.CC1(C)[C@@H]2C[C@H]3OB([C@H](Cl)CC4COc5ccccc54)O[C@@]3(C)[C@H]1C2.

What is the InChIKey of (1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;(1R)-2-(2,3-dihydro-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?

The InChIKey is ZNFACHRUSCRLEV-BCHBTXRQSA-N. The full InChI is InChI=1S/C26H44BNO3Si2.C20H26BClO3/c1-25(2)19-15-22(25)26(3)23(16-19)30-27(31-26)24(28(32(4,5)6)33(7,8)9)14-18-17-29-21-13-11-10-12-20(18)21;1-19(2)13-9-16(19)20(3)17(10-13)24-21(25-20)18(22)8-12-11-23-15-7-5-4-6-14(12)15/h10-13,18-19,22-24H,14-17H2,1-9H3;4-7,12-13,16-18H,8-11H2,1-3H3/t18?,19-,22-,23+,24-,26-;12?,13-,16-,17+,18+,20-/m00/s1.

What are the key properties of (1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;(1R)-2-(2,3-dihydro-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?

(1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;(1R)-2-(2,3-dihydro-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 has a molecular weight of 846.32 g/mol, XLogP of 10.59, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;(1R)-2-(2,3-dihydro-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 is sourced from PubChem (CID 162166520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).