(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide

C11H15NO4 — CID 98135698

IUPAC(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide
SMILESCC1(C)[C@]2(C(N)=O)CC[C@@]1(C)C(=O)OC2=O
InChIInChI=1S/C11H15NO4/c1-9(2)10(3)4-5-11(9,6(12)13)8(15)16-7(10)14/h4-5H2,1-3H3,(H2,12,13)/t10-,11-/m0/s1
InChIKeyHENAFHGZBIAJBC-QWRGUYRKSA-N
MW225.24 g/mol
LogP0.37
Rot. Bonds1

About (1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide

(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide (PubChem CID 98135698) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is (1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide.

Molecular Properties

Compound Name(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide
PubChem CID98135698
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide
SMILESCC1(C)[C@]2(C(N)=O)CC[C@@]1(C)C(=O)OC2=O
InChIInChI=1S/C11H15NO4/c1-9(2)10(3)4-5-11(9,6(12)13)8(15)16-7(10)14/h4-5H2,1-3H3,(H2,12,13)/t10-,11-/m0/s1
InChIKeyHENAFHGZBIAJBC-QWRGUYRKSA-N
XLogP0.37
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide?
The IUPAC name of (1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide (CID 98135698) is (1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide.
What is the SMILES notation for (1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide?
The canonical SMILES for (1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide is CC1(C)[C@]2(C(N)=O)CC[C@@]1(C)C(=O)OC2=O.
What is the InChIKey of (1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide?
The InChIKey is HENAFHGZBIAJBC-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H15NO4/c1-9(2)10(3)4-5-11(9,6(12)13)8(15)16-7(10)14/h4-5H2,1-3H3,(H2,12,13)/t10-,11-/m0/s1.
What are the key properties of (1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide?
(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide has a molecular weight of 225.24 g/mol, XLogP of 0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide is sourced from PubChem (CID 98135698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).