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

C18H22BClO5 — CID 10316743

IUPAC[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid
SMILESCOC1(c2cccc(B(O)O)c2)OOC12C1CC3CC2CC(Cl)(C3)C1
InChIInChI=1S/C18H22BClO5/c1-23-18(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/h2-4,7,11,13-14,21-22H,5-6,8-10H2,1H3
InChIKeyQGJPNZFKZCHOLG-UHFFFAOYSA-N
MW364.63 g/mol
LogP1.68
Rot. Bonds3

About [3-(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 (PubChem CID 10316743) has the molecular formula C18H22BClO5 and a molecular weight of 364.63 g/mol. Its IUPAC name is [3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid
PubChem CID10316743
Molecular FormulaC18H22BClO5
Molecular Weight364.63 g/mol
Exact Mass364.12
IUPAC Name[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid
SMILESCOC1(c2cccc(B(O)O)c2)OOC12C1CC3CC2CC(Cl)(C3)C1
InChIInChI=1S/C18H22BClO5/c1-23-18(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/h2-4,7,11,13-14,21-22H,5-6,8-10H2,1H3
InChIKeyQGJPNZFKZCHOLG-UHFFFAOYSA-N
XLogP1.68
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.63
LogP ≤ 51.68
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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Frequently Asked Questions

What is the IUPAC name of [3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid?
The IUPAC name of [3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid (CID 10316743) is [3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid.
What is the SMILES notation for [3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid?
The canonical SMILES for [3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid is COC1(c2cccc(B(O)O)c2)OOC12C1CC3CC2CC(Cl)(C3)C1.
What is the InChIKey of [3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid?
The InChIKey is QGJPNZFKZCHOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BClO5/c1-23-18(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/h2-4,7,11,13-14,21-22H,5-6,8-10H2,1H3.
What are the key properties of [3-(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 has a molecular weight of 364.63 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid is sourced from PubChem (CID 10316743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).