(4-borono-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)boronic acid;[2-[8,8-didodecyl-4-[5-(hydroxymethyl)-5-methyl-1,3,2-dioxaborinan-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5-methyl-1,3,2-dioxaborinan-5-yl]methanol;8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene

C109H182B4O13S6 — CID 158248874

About (4-borono-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)boronic acid;[2-[8,8-didodecyl-4-[5-(hydroxymethyl)-5-methyl-1,3,2-dioxaborinan-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5-methyl-1,3,2-dioxaborinan-5-yl]methanol;8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene

(4-borono-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)boronic acid;[2-[8,8-didodecyl-4-[5-(hydroxymethyl)-5-methyl-1,3,2-dioxaborinan-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5-methyl-1,3,2-dioxaborinan-5-yl]methanol;8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene (PubChem CID 158248874) has the molecular formula C109H182B4O13S6 and a molecular weight of 1936.29 g/mol. Its IUPAC name is (4-borono-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)boronic acid;[2-[8,8-didodecyl-4-[5-(hydroxymethyl)-5-methyl-1,3,2-dioxaborinan-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5-methyl-1,3,2-dioxaborinan-5-yl]methanol;8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene.

Molecular Properties

• Compound Name: (4-borono-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)boronic acid;[2-[8,8-didodecyl-4-[5-(hydroxymethyl)-5-methyl-1,3,2-dioxaborinan-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5-methyl-1,3,2-dioxaborinan-5-yl]methanol;8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
• PubChem CID: 158248874
• Molecular Formula: C109H182B4O13S6
• Molecular Weight: 1936.29 g/mol
• Exact Mass: 1935.23
• IUPAC Name: (4-borono-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)boronic acid;[2-[8,8-didodecyl-4-[5-(hydroxymethyl)-5-methyl-1,3,2-dioxaborinan-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5-methyl-1,3,2-dioxaborinan-5-yl]methanol;8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
• SMILES: CCCCCCCCCCCCC1(CCCCCCCCCCCC)Oc2cc(B(O)O)sc2-c2sc(B(O)O)cc21.CCCCCCCCCCCCC1(CCCCCCCCCCCC)Oc2cc(B3OCC(C)(CO)CO3)sc2-c2sc(B3OCC(C)(CO)CO3)cc21.CCCCCCCCCCCCC1(CCCCCCCCCCCC)Oc2ccsc2-c2sccc21
• InChI: InChI=1S/C43H72B2O7S2.C33H56B2O5S2.C33H54OS2/c1-5-7-9-11-13-15-17-19-21-23-25-43(26-24-22-20-18-16-14-12-10-8-6-2)35-27-37(44-48-31-41(3,29-46)32-49-44)53-39(35)40-36(52-43)28-38(54-40)45-50-33-42(4,30-47)34-51-45;1-3-5-7-9-11-13-15-17-19-21-23-33(24-22-20-18-16-14-12-10-8-6-4-2)27-25-29(34(36)37)41-31(27)32-28(40-33)26-30(42-32)35(38)39;1-3-5-7-9-11-13-15-17-19-21-25-33(26-22-20-18-16-14-12-10-8-6-4-2)29-23-27-35-31(29)32-30(34-33)24-28-36-32/h27-28,46-47H,5-26,29-34H2,1-4H3;25-26,36-39H,3-24H2,1-2H3;23-24,27-28H,3-22,25-26H2,1-2H3
• InChIKey: GGLRKKFKAURYKE-UHFFFAOYSA-N
• XLogP: 30.90
• TPSA: 185.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 72
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1936.29
LogP ≤ 5	30.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-borono-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)boronic acid;[2-[8,8-didodecyl-4-[5-(hydroxymethyl)-5-methyl-1,3,2-dioxaborinan-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5-methyl-1,3,2-dioxaborinan-5-yl]methanol;8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene?

The IUPAC name of (4-borono-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)boronic acid;[2-[8,8-didodecyl-4-[5-(hydroxymethyl)-5-methyl-1,3,2-dioxaborinan-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5-methyl-1,3,2-dioxaborinan-5-yl]methanol;8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene (CID 158248874) is (4-borono-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)boronic acid;[2-[8,8-didodecyl-4-[5-(hydroxymethyl)-5-methyl-1,3,2-dioxaborinan-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5-methyl-1,3,2-dioxaborinan-5-yl]methanol;8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene.

What is the SMILES notation for (4-borono-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)boronic acid;[2-[8,8-didodecyl-4-[5-(hydroxymethyl)-5-methyl-1,3,2-dioxaborinan-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5-methyl-1,3,2-dioxaborinan-5-yl]methanol;8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene?

The canonical SMILES for (4-borono-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)boronic acid;[2-[8,8-didodecyl-4-[5-(hydroxymethyl)-5-methyl-1,3,2-dioxaborinan-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5-methyl-1,3,2-dioxaborinan-5-yl]methanol;8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene is CCCCCCCCCCCCC1(CCCCCCCCCCCC)Oc2cc(B(O)O)sc2-c2sc(B(O)O)cc21.CCCCCCCCCCCCC1(CCCCCCCCCCCC)Oc2cc(B3OCC(C)(CO)CO3)sc2-c2sc(B3OCC(C)(CO)CO3)cc21.CCCCCCCCCCCCC1(CCCCCCCCCCCC)Oc2ccsc2-c2sccc21.

What is the InChIKey of (4-borono-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)boronic acid;[2-[8,8-didodecyl-4-[5-(hydroxymethyl)-5-methyl-1,3,2-dioxaborinan-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5-methyl-1,3,2-dioxaborinan-5-yl]methanol;8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene?

The InChIKey is GGLRKKFKAURYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H72B2O7S2.C33H56B2O5S2.C33H54OS2/c1-5-7-9-11-13-15-17-19-21-23-25-43(26-24-22-20-18-16-14-12-10-8-6-2)35-27-37(44-48-31-41(3,29-46)32-49-44)53-39(35)40-36(52-43)28-38(54-40)45-50-33-42(4,30-47)34-51-45;1-3-5-7-9-11-13-15-17-19-21-23-33(24-22-20-18-16-14-12-10-8-6-4-2)27-25-29(34(36)37)41-31(27)32-28(40-33)26-30(42-32)35(38)39;1-3-5-7-9-11-13-15-17-19-21-25-33(26-22-20-18-16-14-12-10-8-6-4-2)29-23-27-35-31(29)32-30(34-33)24-28-36-32/h27-28,46-47H,5-26,29-34H2,1-4H3;25-26,36-39H,3-24H2,1-2H3;23-24,27-28H,3-22,25-26H2,1-2H3.

What are the key properties of (4-borono-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)boronic acid;[2-[8,8-didodecyl-4-[5-(hydroxymethyl)-5-methyl-1,3,2-dioxaborinan-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5-methyl-1,3,2-dioxaborinan-5-yl]methanol;8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene?

(4-borono-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)boronic acid;[2-[8,8-didodecyl-4-[5-(hydroxymethyl)-5-methyl-1,3,2-dioxaborinan-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5-methyl-1,3,2-dioxaborinan-5-yl]methanol;8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene has a molecular weight of 1936.29 g/mol, XLogP of 30.90, 72 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4-borono-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)boronic acid;[2-[8,8-didodecyl-4-[5-(hydroxymethyl)-5-methyl-1,3,2-dioxaborinan-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5-methyl-1,3,2-dioxaborinan-5-yl]methanol;8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene is sourced from PubChem (CID 158248874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).