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

C11H14O5 — CID 95370832

IUPAC(1R,5S)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxylic acid
SMILESCC1(C)[C@@]2(C(=O)O)CC[C@]1(C)C(=O)OC2=O
InChIInChI=1S/C11H14O5/c1-9(2)10(3)4-5-11(9,6(12)13)8(15)16-7(10)14/h4-5H2,1-3H3,(H,12,13)/t10-,11-/m1/s1
InChIKeyNTHKEGKZDDYTEV-GHMZBOCLSA-N
MW226.23 g/mol
LogP0.97
Rot. Bonds1

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

(1R,5S)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxylic acid (PubChem CID 95370832) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is (1R,5S)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxylic acid
PubChem CID95370832
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name(1R,5S)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxylic acid
SMILESCC1(C)[C@@]2(C(=O)O)CC[C@]1(C)C(=O)OC2=O
InChIInChI=1S/C11H14O5/c1-9(2)10(3)4-5-11(9,6(12)13)8(15)16-7(10)14/h4-5H2,1-3H3,(H,12,13)/t10-,11-/m1/s1
InChIKeyNTHKEGKZDDYTEV-GHMZBOCLSA-N
XLogP0.97
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.97
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 (1R,5S)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxylic acid?
The IUPAC name of (1R,5S)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxylic acid (CID 95370832) is (1R,5S)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxylic acid.
What is the SMILES notation for (1R,5S)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxylic acid?
The canonical SMILES for (1R,5S)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxylic acid is CC1(C)[C@@]2(C(=O)O)CC[C@]1(C)C(=O)OC2=O.
What is the InChIKey of (1R,5S)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxylic acid?
The InChIKey is NTHKEGKZDDYTEV-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H14O5/c1-9(2)10(3)4-5-11(9,6(12)13)8(15)16-7(10)14/h4-5H2,1-3H3,(H,12,13)/t10-,11-/m1/s1.
What are the key properties of (1R,5S)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxylic acid?
(1R,5S)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxylic acid has a molecular weight of 226.23 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxylic acid is sourced from PubChem (CID 95370832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).