15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-ylboronic acid

C14H9BO3 — CID 171405013

IUPAC15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-ylboronic acid
SMILESOB(O)c1ccc2ccc3cccc4oc1c2c34
InChIInChI=1S/C14H9BO3/c16-15(17)10-7-6-9-5-4-8-2-1-3-11-12(8)13(9)14(10)18-11/h1-7,16-17H
InChIKeyCVTJLPFVYJHWJI-UHFFFAOYSA-N
MW236.04 g/mol
LogP1.86
Rot. Bonds1

About 15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-ylboronic acid

15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-ylboronic acid (PubChem CID 171405013) has the molecular formula C14H9BO3 and a molecular weight of 236.04 g/mol. Its IUPAC name is 15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-ylboronic acid.

Molecular Properties

Compound Name15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-ylboronic acid
PubChem CID171405013
Molecular FormulaC14H9BO3
Molecular Weight236.04 g/mol
Exact Mass236.06
IUPAC Name15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-ylboronic acid
SMILESOB(O)c1ccc2ccc3cccc4oc1c2c34
InChIInChI=1S/C14H9BO3/c16-15(17)10-7-6-9-5-4-8-2-1-3-11-12(8)13(9)14(10)18-11/h1-7,16-17H
InChIKeyCVTJLPFVYJHWJI-UHFFFAOYSA-N
XLogP1.86
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.04
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-ylboronic acid?
The IUPAC name of 15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-ylboronic acid (CID 171405013) is 15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-ylboronic acid.
What is the SMILES notation for 15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-ylboronic acid?
The canonical SMILES for 15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-ylboronic acid is OB(O)c1ccc2ccc3cccc4oc1c2c34.
What is the InChIKey of 15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-ylboronic acid?
The InChIKey is CVTJLPFVYJHWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BO3/c16-15(17)10-7-6-9-5-4-8-2-1-3-11-12(8)13(9)14(10)18-11/h1-7,16-17H.
What are the key properties of 15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-ylboronic acid?
15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-ylboronic acid has a molecular weight of 236.04 g/mol, XLogP of 1.86, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-ylboronic acid is sourced from PubChem (CID 171405013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).