(3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl)boronic acid

C10H13BO5 — CID 172767799

IUPAC(3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl)boronic acid
SMILESCOC12OCC3CC(C=C(B(O)O)C31)C2=O
InChIInChI=1S/C10H13BO5/c1-15-10-8-6(4-16-10)2-5(9(10)12)3-7(8)11(13)14/h3,5-6,8,13-14H,2,4H2,1H3
InChIKeyMNWKNZKNBGFKAA-UHFFFAOYSA-N
MW224.02 g/mol
LogP-0.87
Rot. Bonds2

About (3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl)boronic acid

(3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl)boronic acid (PubChem CID 172767799) has the molecular formula C10H13BO5 and a molecular weight of 224.02 g/mol. Its IUPAC name is (3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl)boronic acid.

Molecular Properties

Compound Name(3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl)boronic acid
PubChem CID172767799
Molecular FormulaC10H13BO5
Molecular Weight224.02 g/mol
Exact Mass224.09
IUPAC Name(3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl)boronic acid
SMILESCOC12OCC3CC(C=C(B(O)O)C31)C2=O
InChIInChI=1S/C10H13BO5/c1-15-10-8-6(4-16-10)2-5(9(10)12)3-7(8)11(13)14/h3,5-6,8,13-14H,2,4H2,1H3
InChIKeyMNWKNZKNBGFKAA-UHFFFAOYSA-N
XLogP-0.87
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.02
LogP ≤ 5-0.87
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,6R,7S)-8-bromo-3-methoxy-1-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10967671
3-Methoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 72828554
3-Methoxy-10-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 85166895
10-Ethenyl-3-methoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 85288053
(3-Methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl)boronic acid
CID 172742581
(1R,3R,6R,7S,10R)-3-methoxy-10-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10511999
(1S,3R,6R,7S)-3-methoxy-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10535370
(1S,3R,6R,7R,10R)-10-ethenyl-3-methoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10846571
[(1S,3R,6R,7R,10R)-3-methoxy-10-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate
CID 10933980
(1S,3S,6S,7R,10R)-3-methoxy-6,8,10-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10944054
(1S,3R,6R,7S)-3-methoxy-6,8-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10976686
(1S,3R,6R,7S,10R)-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 11009132

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl)boronic acid?
The IUPAC name of (3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl)boronic acid (CID 172767799) is (3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl)boronic acid.
What is the SMILES notation for (3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl)boronic acid?
The canonical SMILES for (3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl)boronic acid is COC12OCC3CC(C=C(B(O)O)C31)C2=O.
What is the InChIKey of (3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl)boronic acid?
The InChIKey is MNWKNZKNBGFKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BO5/c1-15-10-8-6(4-16-10)2-5(9(10)12)3-7(8)11(13)14/h3,5-6,8,13-14H,2,4H2,1H3.
What are the key properties of (3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl)boronic acid?
(3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl)boronic acid has a molecular weight of 224.02 g/mol, XLogP of -0.87, 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[4.3.1.03,7]dec-8-en-8-yl)boronic acid is sourced from PubChem (CID 172767799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).