boranuide;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate

C15H30BO4- — CID 158813455

IUPACboranuide;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
SMILESC.C.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.[BH4-]
InChIInChI=1S/C13H18O4.2CH4.BH4/c1-3-6(2)12(14)16-10-7-4-8-9(5-7)13(15)17-11(8)10;;;/h6-11H,3-5H2,1-2H3;3*1H4/q;;;-1
InChIKeyIUYXHTPKSWXOOC-UHFFFAOYSA-N
MW285.21 g/mol
LogP1.35
Rot. Bonds3

About boranuide;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate

boranuide;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate (PubChem CID 158813455) has the molecular formula C15H30BO4- and a molecular weight of 285.21 g/mol. Its IUPAC name is boranuide;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate.

Molecular Properties

Compound Nameboranuide;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
PubChem CID158813455
Molecular FormulaC15H30BO4-
Molecular Weight285.21 g/mol
Exact Mass285.22
IUPAC Nameboranuide;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
SMILESC.C.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.[BH4-]
InChIInChI=1S/C13H18O4.2CH4.BH4/c1-3-6(2)12(14)16-10-7-4-8-9(5-7)13(15)17-11(8)10;;;/h6-11H,3-5H2,1-2H3;3*1H4/q;;;-1
InChIKeyIUYXHTPKSWXOOC-UHFFFAOYSA-N
XLogP1.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-methylpentanedioate
CID 20820796
methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[(2-hydroxyphenyl)carbamoyl]-2-methylhexanoate
CID 158925624
[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylidenebutanoate
CID 122605939
2-(1-adamantyl)propan-2-yl 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 161469762
ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-2-methylbutanoate
CID 91015076
methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[(2-hydroxyphenyl)carbamoyl]-2,4-dimethylhexanoate
CID 159313664
[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 67990971
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-dimethyl-1-(2-methylpropyl)cyclopropane-1-carboxylate
CID 163686793
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(2-methylpropanoyloxy)propanoate
CID 71205229
1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonic acid
CID 88573674
[(3R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 163442317
1-O-[1-(2-methylprop-2-enoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanedioate
CID 89206017

Frequently Asked Questions

What is the IUPAC name of boranuide;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?
The IUPAC name of boranuide;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate (CID 158813455) is boranuide;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate.
What is the SMILES notation for boranuide;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?
The canonical SMILES for boranuide;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate is C.C.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3C2.[BH4-].
What is the InChIKey of boranuide;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?
The InChIKey is IUYXHTPKSWXOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4.2CH4.BH4/c1-3-6(2)12(14)16-10-7-4-8-9(5-7)13(15)17-11(8)10;;;/h6-11H,3-5H2,1-2H3;3*1H4/q;;;-1.
What are the key properties of boranuide;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?
boranuide;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate has a molecular weight of 285.21 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for boranuide;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate is sourced from PubChem (CID 158813455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).