tert-butyl 5-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;tert-butyl 5-formyl-2-methoxy-3-[(2R,5Z)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxo-5-phenylmethoxyimino-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate

C69H91B2N3O17S — CID 172960277

About tert-butyl 5-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;tert-butyl 5-formyl-2-methoxy-3-[(2R,5Z)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxo-5-phenylmethoxyimino-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate

tert-butyl 5-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;tert-butyl 5-formyl-2-methoxy-3-[(2R,5Z)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxo-5-phenylmethoxyimino-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate (PubChem CID 172960277) has the molecular formula C69H91B2N3O17S and a molecular weight of 1288.18 g/mol. Its IUPAC name is tert-butyl 5-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;tert-butyl 5-formyl-2-methoxy-3-[(2R,5Z)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxo-5-phenylmethoxyimino-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 5-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;tert-butyl 5-formyl-2-methoxy-3-[(2R,5Z)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxo-5-phenylmethoxyimino-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate
• PubChem CID: 172960277
• Molecular Formula: C69H91B2N3O17S
• Molecular Weight: 1288.18 g/mol
• Exact Mass: 1287.63
• IUPAC Name: tert-butyl 5-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;tert-butyl 5-formyl-2-methoxy-3-[(2R,5Z)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxo-5-phenylmethoxyimino-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate
• SMILES: COc1c(B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc(C2OCCCO2)cc1C(=O)OC(C)(C)C.COc1c(C[C@H](CC(=O)/C(=N\OCc2ccccc2)c2csc(NC(=O)OC(C)(C)C)n2)B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc(C=O)cc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C43H54BN3O10S.C26H37BO7/c1-40(2,3)54-37(50)30-17-26(22-48)16-27(36(30)52-10)18-29(44-56-34-20-28-19-33(42(28,7)8)43(34,9)57-44)21-32(49)35(47-53-23-25-14-12-11-13-15-25)31-24-58-38(45-31)46-39(51)55-41(4,5)6;1-24(2,3)32-22(28)17-11-15(23-30-9-8-10-31-23)12-18(21(17)29-7)27-33-20-14-16-13-19(25(16,4)5)26(20,6)34-27/h11-17,22,24,28-29,33-34H,18-21,23H2,1-10H3,(H,45,46,51);11-12,16,19-20,23H,8-10,13-14H2,1-7H3/b47-35-;/t28-,29+,33-,34?,43-;16-,19-,20?,26-/m00/s1
• InChIKey: FHLXSWHRDDRXCJ-JIJHABDASA-N
• XLogP: 12.51
• TPSA: 233.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1288.18
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;tert-butyl 5-formyl-2-methoxy-3-[(2R,5Z)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxo-5-phenylmethoxyimino-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate?

The IUPAC name of tert-butyl 5-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;tert-butyl 5-formyl-2-methoxy-3-[(2R,5Z)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxo-5-phenylmethoxyimino-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate (CID 172960277) is tert-butyl 5-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;tert-butyl 5-formyl-2-methoxy-3-[(2R,5Z)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxo-5-phenylmethoxyimino-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate.

What is the SMILES notation for tert-butyl 5-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;tert-butyl 5-formyl-2-methoxy-3-[(2R,5Z)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxo-5-phenylmethoxyimino-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate?

The canonical SMILES for tert-butyl 5-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;tert-butyl 5-formyl-2-methoxy-3-[(2R,5Z)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxo-5-phenylmethoxyimino-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate is COc1c(B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc(C2OCCCO2)cc1C(=O)OC(C)(C)C.COc1c(C[C@H](CC(=O)/C(=N\OCc2ccccc2)c2csc(NC(=O)OC(C)(C)C)n2)B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc(C=O)cc1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 5-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;tert-butyl 5-formyl-2-methoxy-3-[(2R,5Z)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxo-5-phenylmethoxyimino-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate?

The InChIKey is FHLXSWHRDDRXCJ-JIJHABDASA-N. The full InChI is InChI=1S/C43H54BN3O10S.C26H37BO7/c1-40(2,3)54-37(50)30-17-26(22-48)16-27(36(30)52-10)18-29(44-56-34-20-28-19-33(42(28,7)8)43(34,9)57-44)21-32(49)35(47-53-23-25-14-12-11-13-15-25)31-24-58-38(45-31)46-39(51)55-41(4,5)6;1-24(2,3)32-22(28)17-11-15(23-30-9-8-10-31-23)12-18(21(17)29-7)27-33-20-14-16-13-19(25(16,4)5)26(20,6)34-27/h11-17,22,24,28-29,33-34H,18-21,23H2,1-10H3,(H,45,46,51);11-12,16,19-20,23H,8-10,13-14H2,1-7H3/b47-35-;/t28-,29+,33-,34?,43-;16-,19-,20?,26-/m00/s1.

What are the key properties of tert-butyl 5-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;tert-butyl 5-formyl-2-methoxy-3-[(2R,5Z)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxo-5-phenylmethoxyimino-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate?

tert-butyl 5-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;tert-butyl 5-formyl-2-methoxy-3-[(2R,5Z)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxo-5-phenylmethoxyimino-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate has a molecular weight of 1288.18 g/mol, XLogP of 12.51, 18 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;tert-butyl 5-formyl-2-methoxy-3-[(2R,5Z)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxo-5-phenylmethoxyimino-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate is sourced from PubChem (CID 172960277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).