[2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl]boronic acid;[3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]boronic acid

C75H92B4Cl4O20 — CID 162163445

IUPAC[2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl]boronic acid;[3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]boronic acid
SMILESCOC1(c2ccc(Cl)c(B(O)O)c2)OOC12C1CC3CC2CC(Cl)(C3)C1.COC1(c2ccc(Cl)c(B(O)O)c2)OOC12C1CCCC2C2=C(CCCC2)C1.COC1(c2cccc(B(O)O)c2)OOC12C1CC3CC(C1)CC2C3.COC1(c2cccc(B(O)O)c2)OOC12C1CC3CC2CC(Cl)(C3)C1
InChIInChI=1S/C21H26BClO5.C18H21BCl2O5.C18H22BClO5.C18H23BO5/c1-26-21(15-9-10-19(23)18(12-15)22(24)25)20(27-28-21)14-6-4-8-17(20)16-7-3-2-5-13(16)11-14;1-24-18(11-2-3-15(20)14(6-11)19(22)23)17(25-26-18)12-4-10-5-13(17)9-16(21,7-10)8-12;1-23-18(12-3-2-4-15(7-12)19(21)22)17(24-25-18)13-5-11-6-14(17)10-16(20,8-11)9-13;1-22-18(13-3-2-4-16(10-13)19(20)21)17(23-24-18)14-6-11-5-12(8-14)9-15(17)7-11/h9-10,12,14,17,24-25H,2-8,11H2,1H3;2-3,6,10,12-13,22-23H,4-5,7-9H2,1H3;2-4,7,11,13-14,21-22H,5-6,8-10H2,1H3;2-4,10-12,14-15,20-21H,5-9H2,1H3
InChIKeyZMUNBCGNUSRPBF-UHFFFAOYSA-N
MW1498.60 g/mol
LogP8.55
Rot. Bonds12

About [2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl]boronic acid;[3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]boronic acid

[2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl]boronic acid;[3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]boronic acid (PubChem CID 162163445) has the molecular formula C75H92B4Cl4O20 and a molecular weight of 1498.60 g/mol. Its IUPAC name is [2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl]boronic acid;[3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl]boronic acid;[3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]boronic acid
PubChem CID162163445
Molecular FormulaC75H92B4Cl4O20
Molecular Weight1498.60 g/mol
Exact Mass1496.53
IUPAC Name[2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl]boronic acid;[3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]boronic acid
SMILESCOC1(c2ccc(Cl)c(B(O)O)c2)OOC12C1CC3CC2CC(Cl)(C3)C1.COC1(c2ccc(Cl)c(B(O)O)c2)OOC12C1CCCC2C2=C(CCCC2)C1.COC1(c2cccc(B(O)O)c2)OOC12C1CC3CC(C1)CC2C3.COC1(c2cccc(B(O)O)c2)OOC12C1CC3CC2CC(Cl)(C3)C1
InChIInChI=1S/C21H26BClO5.C18H21BCl2O5.C18H22BClO5.C18H23BO5/c1-26-21(15-9-10-19(23)18(12-15)22(24)25)20(27-28-21)14-6-4-8-17(20)16-7-3-2-5-13(16)11-14;1-24-18(11-2-3-15(20)14(6-11)19(22)23)17(25-26-18)12-4-10-5-13(17)9-16(21,7-10)8-12;1-23-18(12-3-2-4-15(7-12)19(21)22)17(24-25-18)13-5-11-6-14(17)10-16(20,8-11)9-13;1-22-18(13-3-2-4-16(10-13)19(20)21)17(23-24-18)14-6-11-5-12(8-14)9-15(17)7-11/h9-10,12,14,17,24-25H,2-8,11H2,1H3;2-3,6,10,12-13,22-23H,4-5,7-9H2,1H3;2-4,7,11,13-14,21-22H,5-6,8-10H2,1H3;2-4,10-12,14-15,20-21H,5-9H2,1H3
InChIKeyZMUNBCGNUSRPBF-UHFFFAOYSA-N
XLogP8.55
TPSA272.60 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001498.60
LogP ≤ 58.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl]boronic acid;[3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl]boronic acid;[3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]boronic acid?
The IUPAC name of [2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl]boronic acid;[3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]boronic acid (CID 162163445) is [2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl]boronic acid;[3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]boronic acid.
What is the SMILES notation for [2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl]boronic acid;[3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]boronic acid?
The canonical SMILES for [2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl]boronic acid;[3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]boronic acid is COC1(c2ccc(Cl)c(B(O)O)c2)OOC12C1CC3CC2CC(Cl)(C3)C1.COC1(c2ccc(Cl)c(B(O)O)c2)OOC12C1CCCC2C2=C(CCCC2)C1.COC1(c2cccc(B(O)O)c2)OOC12C1CC3CC(C1)CC2C3.COC1(c2cccc(B(O)O)c2)OOC12C1CC3CC2CC(Cl)(C3)C1.
What is the InChIKey of [2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl]boronic acid;[3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]boronic acid?
The InChIKey is ZMUNBCGNUSRPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BClO5.C18H21BCl2O5.C18H22BClO5.C18H23BO5/c1-26-21(15-9-10-19(23)18(12-15)22(24)25)20(27-28-21)14-6-4-8-17(20)16-7-3-2-5-13(16)11-14;1-24-18(11-2-3-15(20)14(6-11)19(22)23)17(25-26-18)12-4-10-5-13(17)9-16(21,7-10)8-12;1-23-18(12-3-2-4-15(7-12)19(21)22)17(24-25-18)13-5-11-6-14(17)10-16(20,8-11)9-13;1-22-18(13-3-2-4-16(10-13)19(20)21)17(23-24-18)14-6-11-5-12(8-14)9-15(17)7-11/h9-10,12,14,17,24-25H,2-8,11H2,1H3;2-3,6,10,12-13,22-23H,4-5,7-9H2,1H3;2-4,7,11,13-14,21-22H,5-6,8-10H2,1H3;2-4,10-12,14-15,20-21H,5-9H2,1H3.
What are the key properties of [2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl]boronic acid;[3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]boronic acid?
[2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl]boronic acid;[3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]boronic acid has a molecular weight of 1498.60 g/mol, XLogP of 8.55, 12 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl]boronic acid;[3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]boronic acid is sourced from PubChem (CID 162163445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).