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

C21H26BClO5 — CID 10001299

IUPAC[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl]boronic acid
SMILESCOC1(c2ccc(Cl)c(B(O)O)c2)OOC12C1CCCC2C2=C(CCCC2)C1
InChIInChI=1S/C21H26BClO5/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/h9-10,12,14,17,24-25H,2-8,11H2,1H3
InChIKeyYRIIQGDUPJAZAX-UHFFFAOYSA-N
MW404.70 g/mol
LogP3.21
Rot. Bonds3

About [2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-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 (PubChem CID 10001299) has the molecular formula C21H26BClO5 and a molecular weight of 404.70 g/mol. Its IUPAC name is [2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl]boronic acid
PubChem CID10001299
Molecular FormulaC21H26BClO5
Molecular Weight404.70 g/mol
Exact Mass404.16
IUPAC Name[2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl]boronic acid
SMILESCOC1(c2ccc(Cl)c(B(O)O)c2)OOC12C1CCCC2C2=C(CCCC2)C1
InChIInChI=1S/C21H26BClO5/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/h9-10,12,14,17,24-25H,2-8,11H2,1H3
InChIKeyYRIIQGDUPJAZAX-UHFFFAOYSA-N
XLogP3.21
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.70
LogP ≤ 53.21
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-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl]boronic acid?
The IUPAC name of [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) is [2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl]boronic acid.
What is the SMILES notation for [2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl]boronic acid?
The canonical SMILES for [2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl]boronic acid is COC1(c2ccc(Cl)c(B(O)O)c2)OOC12C1CCCC2C2=C(CCCC2)C1.
What is the InChIKey of [2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl]boronic acid?
The InChIKey is YRIIQGDUPJAZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BClO5/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/h9-10,12,14,17,24-25H,2-8,11H2,1H3.
What are the key properties of [2-chloro-5-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-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 has a molecular weight of 404.70 g/mol, XLogP of 3.21, 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-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl]boronic acid is sourced from PubChem (CID 10001299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).