(3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl)boronic acid

C11H15BO5 — CID 172742581

IUPAC(3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl)boronic acid
SMILESCOC12OCCC3CC(C=C(B(O)O)C31)C2=O
InChIInChI=1S/C11H15BO5/c1-16-11-9-6(2-3-17-11)4-7(10(11)13)5-8(9)12(14)15/h5-7,9,14-15H,2-4H2,1H3
InChIKeyJHIWFSPDSSSJBA-UHFFFAOYSA-N
MW238.05 g/mol
LogP-0.48
Rot. Bonds2

About (3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl)boronic acid

(3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl)boronic acid (PubChem CID 172742581) has the molecular formula C11H15BO5 and a molecular weight of 238.05 g/mol. Its IUPAC name is (3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl)boronic acid.

Molecular Properties

Compound Name(3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl)boronic acid
PubChem CID172742581
Molecular FormulaC11H15BO5
Molecular Weight238.05 g/mol
Exact Mass238.10
IUPAC Name(3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl)boronic acid
SMILESCOC12OCCC3CC(C=C(B(O)O)C31)C2=O
InChIInChI=1S/C11H15BO5/c1-16-11-9-6(2-3-17-11)4-7(10(11)13)5-8(9)12(14)15/h5-7,9,14-15H,2-4H2,1H3
InChIKeyJHIWFSPDSSSJBA-UHFFFAOYSA-N
XLogP-0.48
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.05
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R,7S,8R)-3-methoxy-10-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 10910748
(1S,3R,7S,8R)-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 11020091
(1S,3R,7S,8R)-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 11095502
(3-Methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl)boronic acid
CID 172767799
(1S,3R,7S,8S)-9-bromo-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 10901756
[(1S,3R,7S,8R)-3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl] acetate
CID 10944889
[(1S,3R,7S,8R)-3-methoxy-1-methyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl] acetate
CID 10999976
(1S,3R,7S,8S)-9-bromo-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 11011617
3-Methoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 100982223
(1R,3S,7R,8R)-3-hydroxy-7-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 102391480
(1R,3S,7R,8S)-3-methoxy-10-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 177428770
(1R,3S,7R,8S)-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 177450570

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl)boronic acid?
The IUPAC name of (3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl)boronic acid (CID 172742581) is (3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl)boronic acid.
What is the SMILES notation for (3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl)boronic acid?
The canonical SMILES for (3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl)boronic acid is COC12OCCC3CC(C=C(B(O)O)C31)C2=O.
What is the InChIKey of (3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl)boronic acid?
The InChIKey is JHIWFSPDSSSJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BO5/c1-16-11-9-6(2-3-17-11)4-7(10(11)13)5-8(9)12(14)15/h5-7,9,14-15H,2-4H2,1H3.
What are the key properties of (3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl)boronic acid?
(3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl)boronic acid has a molecular weight of 238.05 g/mol, XLogP of -0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl)boronic acid is sourced from PubChem (CID 172742581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).