[2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid

C18H21BCl2O5 — CID 11741616

IUPAC[2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid
SMILESCOC1(c2ccc(Cl)c(B(O)O)c2)OOC12C1CC3CC2CC(Cl)(C3)C1
InChIInChI=1S/C18H21BCl2O5/c1-24-18(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/h2-3,6,10,12-13,22-23H,4-5,7-9H2,1H3
InChIKeyYRQHWNCHSZCELL-UHFFFAOYSA-N
MW399.08 g/mol
LogP2.34
Rot. Bonds3

About [2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid

[2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid (PubChem CID 11741616) has the molecular formula C18H21BCl2O5 and a molecular weight of 399.08 g/mol. Its IUPAC name is [2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-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
PubChem CID11741616
Molecular FormulaC18H21BCl2O5
Molecular Weight399.08 g/mol
Exact Mass398.09
IUPAC Name[2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid
SMILESCOC1(c2ccc(Cl)c(B(O)O)c2)OOC12C1CC3CC2CC(Cl)(C3)C1
InChIInChI=1S/C18H21BCl2O5/c1-24-18(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/h2-3,6,10,12-13,22-23H,4-5,7-9H2,1H3
InChIKeyYRQHWNCHSZCELL-UHFFFAOYSA-N
XLogP2.34
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.08
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-Chloro-5-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl]boronic acid
CID 20816336
3'-(4-Chloro-3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]
CID 20816342
1-Chloro-3'-(4-chloro-3-methylphenyl)-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]
CID 57579499
[2-Chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl]boronic acid
CID 10001299
[3-(3'-Methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]boronic acid
CID 10019498
[3-(1-Chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid
CID 10316743
1-Chloro-3'-(4-chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]
CID 20816327
1-Chloro-3'-methoxy-3'-(3-methylphenyl)spiro[adamantane-4,4'-dioxetane]
CID 20816328
[2-Chloro-5-(3-methoxyspiro[dioxetane-4,14'-tricyclo[8.3.1.03,8]tetradec-3(8)-ene]-3-yl)phenyl]boronic acid
CID 20816358
3'-(4-Chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane]
CID 57755327
1-Chloro-4'-(4-chloro-3-methylphenyl)-4'-methylspiro[adamantane-4,3'-dioxetane]
CID 58711615
1-Chloro-3'-(4-chloro-3,5-dimethylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]
CID 58711618

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?
The IUPAC name of [2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid (CID 11741616) is [2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-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?
The canonical SMILES for [2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid is COC1(c2ccc(Cl)c(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?
The InChIKey is YRQHWNCHSZCELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BCl2O5/c1-24-18(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/h2-3,6,10,12-13,22-23H,4-5,7-9H2,1H3.
What are the key properties of [2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid?
[2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid has a molecular weight of 399.08 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 11741616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).