[2-chloro-5-(3-methoxyspiro[dioxetane-4,14'-tricyclo[8.3.1.03,8]tetradec-3(8)-ene]-3-yl)phenyl]boronic acid

C22H28BClO5 — CID 20816358

IUPAC[2-chloro-5-(3-methoxyspiro[dioxetane-4,14'-tricyclo[8.3.1.03,8]tetradec-3(8)-ene]-3-yl)phenyl]boronic acid
SMILESCOC1(c2ccc(Cl)c(B(O)O)c2)OOC12C1CCCC2CC2=C(CCCC2)C1
InChIInChI=1S/C22H28BClO5/c1-27-22(18-9-10-20(24)19(13-18)23(25)26)21(28-29-22)16-7-4-8-17(21)12-15-6-3-2-5-14(15)11-16/h9-10,13,16-17,25-26H,2-8,11-12H2,1H3
InChIKeySHTIQDBGBSUBED-UHFFFAOYSA-N
MW418.73 g/mol
LogP3.60
Rot. Bonds3

About [2-chloro-5-(3-methoxyspiro[dioxetane-4,14'-tricyclo[8.3.1.03,8]tetradec-3(8)-ene]-3-yl)phenyl]boronic acid

[2-chloro-5-(3-methoxyspiro[dioxetane-4,14'-tricyclo[8.3.1.03,8]tetradec-3(8)-ene]-3-yl)phenyl]boronic acid (PubChem CID 20816358) has the molecular formula C22H28BClO5 and a molecular weight of 418.73 g/mol. Its IUPAC name is [2-chloro-5-(3-methoxyspiro[dioxetane-4,14'-tricyclo[8.3.1.03,8]tetradec-3(8)-ene]-3-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-chloro-5-(3-methoxyspiro[dioxetane-4,14'-tricyclo[8.3.1.03,8]tetradec-3(8)-ene]-3-yl)phenyl]boronic acid
PubChem CID20816358
Molecular FormulaC22H28BClO5
Molecular Weight418.73 g/mol
Exact Mass418.17
IUPAC Name[2-chloro-5-(3-methoxyspiro[dioxetane-4,14'-tricyclo[8.3.1.03,8]tetradec-3(8)-ene]-3-yl)phenyl]boronic acid
SMILESCOC1(c2ccc(Cl)c(B(O)O)c2)OOC12C1CCCC2CC2=C(CCCC2)C1
InChIInChI=1S/C22H28BClO5/c1-27-22(18-9-10-20(24)19(13-18)23(25)26)21(28-29-22)16-7-4-8-17(21)12-15-6-3-2-5-14(15)11-16/h9-10,13,16-17,25-26H,2-8,11-12H2,1H3
InChIKeySHTIQDBGBSUBED-UHFFFAOYSA-N
XLogP3.60
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.73
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-(3-methoxyspiro[dioxetane-4,14'-tricyclo[8.3.1.03,8]tetradec-3(8)-ene]-3-yl)phenyl]boronic acid?
The IUPAC name of [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) is [2-chloro-5-(3-methoxyspiro[dioxetane-4,14'-tricyclo[8.3.1.03,8]tetradec-3(8)-ene]-3-yl)phenyl]boronic acid.
What is the SMILES notation for [2-chloro-5-(3-methoxyspiro[dioxetane-4,14'-tricyclo[8.3.1.03,8]tetradec-3(8)-ene]-3-yl)phenyl]boronic acid?
The canonical SMILES for [2-chloro-5-(3-methoxyspiro[dioxetane-4,14'-tricyclo[8.3.1.03,8]tetradec-3(8)-ene]-3-yl)phenyl]boronic acid is COC1(c2ccc(Cl)c(B(O)O)c2)OOC12C1CCCC2CC2=C(CCCC2)C1.
What is the InChIKey of [2-chloro-5-(3-methoxyspiro[dioxetane-4,14'-tricyclo[8.3.1.03,8]tetradec-3(8)-ene]-3-yl)phenyl]boronic acid?
The InChIKey is SHTIQDBGBSUBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BClO5/c1-27-22(18-9-10-20(24)19(13-18)23(25)26)21(28-29-22)16-7-4-8-17(21)12-15-6-3-2-5-14(15)11-16/h9-10,13,16-17,25-26H,2-8,11-12H2,1H3.
What are the key properties of [2-chloro-5-(3-methoxyspiro[dioxetane-4,14'-tricyclo[8.3.1.03,8]tetradec-3(8)-ene]-3-yl)phenyl]boronic acid?
[2-chloro-5-(3-methoxyspiro[dioxetane-4,14'-tricyclo[8.3.1.03,8]tetradec-3(8)-ene]-3-yl)phenyl]boronic acid has a molecular weight of 418.73 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(3-methoxyspiro[dioxetane-4,14'-tricyclo[8.3.1.03,8]tetradec-3(8)-ene]-3-yl)phenyl]boronic acid is sourced from PubChem (CID 20816358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).