ethyl (2S)-2-(1-chloro-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;(2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride

C58H61BCl2N2O10 — CID 158826948

About ethyl (2S)-2-(1-chloro-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;(2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride

ethyl (2S)-2-(1-chloro-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;(2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride (PubChem CID 158826948) has the molecular formula C58H61BCl2N2O10 and a molecular weight of 1027.85 g/mol. Its IUPAC name is ethyl (2S)-2-(1-chloro-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;(2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride.

Molecular Properties

• Compound Name: ethyl (2S)-2-(1-chloro-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;(2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride
• PubChem CID: 158826948
• Molecular Formula: C58H61BCl2N2O10
• Molecular Weight: 1027.85 g/mol
• Exact Mass: 1026.38
• IUPAC Name: ethyl (2S)-2-(1-chloro-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;(2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride
• SMILES: CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2ccccc2c1Cl.Cc1cc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O.OB(O)c1ccc2c3c(cc[nH+]c13)CCO2.[Cl-]
• InChI: InChI=1S/C28H27NO4.C19H23ClO3.C11H10BNO3.ClH/c1-16-15-18-7-5-6-8-19(18)24(22(16)26(27(30)31)33-28(2,3)4)20-9-10-21-23-17(12-14-32-21)11-13-29-25(20)23;1-6-22-18(21)17(23-19(3,4)5)15-12(2)11-13-9-7-8-10-14(13)16(15)20;14-12(15)8-1-2-9-10-7(4-6-16-9)3-5-13-11(8)10;/h5-11,13,15,26H,12,14H2,1-4H3,(H,30,31);7-11,17H,6H2,1-5H3;1-3,5,14-15H,4,6H2;1H/t26-;17-;;/m00../s1
• InChIKey: RBCDDLJPHHDJGI-OTSLFJMYSA-N
• XLogP: 7.73
• TPSA: 168.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.85
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(1-chloro-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;(2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride?

The IUPAC name of ethyl (2S)-2-(1-chloro-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;(2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride (CID 158826948) is ethyl (2S)-2-(1-chloro-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;(2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride.

What is the SMILES notation for ethyl (2S)-2-(1-chloro-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;(2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride?

The canonical SMILES for ethyl (2S)-2-(1-chloro-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;(2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2ccccc2c1Cl.Cc1cc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O.OB(O)c1ccc2c3c(cc[nH+]c13)CCO2.[Cl-].

What is the InChIKey of ethyl (2S)-2-(1-chloro-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;(2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride?

The InChIKey is RBCDDLJPHHDJGI-OTSLFJMYSA-N. The full InChI is InChI=1S/C28H27NO4.C19H23ClO3.C11H10BNO3.ClH/c1-16-15-18-7-5-6-8-19(18)24(22(16)26(27(30)31)33-28(2,3)4)20-9-10-21-23-17(12-14-32-21)11-13-29-25(20)23;1-6-22-18(21)17(23-19(3,4)5)15-12(2)11-13-9-7-8-10-14(13)16(15)20;14-12(15)8-1-2-9-10-7(4-6-16-9)3-5-13-11(8)10;/h5-11,13,15,26H,12,14H2,1-4H3,(H,30,31);7-11,17H,6H2,1-5H3;1-3,5,14-15H,4,6H2;1H/t26-;17-;;/m00../s1.

What are the key properties of ethyl (2S)-2-(1-chloro-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;(2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride?

ethyl (2S)-2-(1-chloro-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;(2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride has a molecular weight of 1027.85 g/mol, XLogP of 7.73, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-(1-chloro-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;(2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride is sourced from PubChem (CID 158826948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).