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

C18H23BO5 — CID 10019498

IUPAC[3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]boronic acid
SMILESCOC1(c2cccc(B(O)O)c2)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C18H23BO5/c1-22-18(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/h2-4,10-12,14-15,20-21H,5-9H2,1H3
InChIKeySMPCJWQEEHVUAO-UHFFFAOYSA-N
MW330.19 g/mol
LogP1.32
Rot. Bonds3

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

[3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]boronic acid (PubChem CID 10019498) has the molecular formula C18H23BO5 and a molecular weight of 330.19 g/mol. Its IUPAC name is [3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]boronic acid
PubChem CID10019498
Molecular FormulaC18H23BO5
Molecular Weight330.19 g/mol
Exact Mass330.16
IUPAC Name[3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]boronic acid
SMILESCOC1(c2cccc(B(O)O)c2)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C18H23BO5/c1-22-18(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/h2-4,10-12,14-15,20-21H,5-9H2,1H3
InChIKeySMPCJWQEEHVUAO-UHFFFAOYSA-N
XLogP1.32
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]boronic acid?
The IUPAC name of [3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]boronic acid (CID 10019498) is [3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]boronic acid.
What is the SMILES notation for [3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]boronic acid?
The canonical SMILES for [3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]boronic acid is COC1(c2cccc(B(O)O)c2)OOC12C1CC3CC(C1)CC2C3.
What is the InChIKey of [3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]boronic acid?
The InChIKey is SMPCJWQEEHVUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BO5/c1-22-18(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/h2-4,10-12,14-15,20-21H,5-9H2,1H3.
What are the key properties of [3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]boronic acid?
[3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]boronic acid has a molecular weight of 330.19 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]boronic acid is sourced from PubChem (CID 10019498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).