(1S,2R,6S,7R)-2,6-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C11H14O3 — CID 91586790

IUPAC(1S,2R,6S,7R)-2,6-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC[C@@]12C(=O)CC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C11H14O3/c1-10-6(12)5-7(13)11(10,2)9-4-3-8(10)14-9/h8-9H,3-5H2,1-2H3/t8-,9+,10-,11+
InChIKeyVLAKKRXRYYMMPM-DTIDVZRVSA-N
MW194.23 g/mol
LogP1.10
Rot. Bonds

About (1S,2R,6S,7R)-2,6-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2R,6S,7R)-2,6-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 91586790) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (1S,2R,6S,7R)-2,6-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-2,6-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID91586790
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(1S,2R,6S,7R)-2,6-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC[C@@]12C(=O)CC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C11H14O3/c1-10-6(12)5-7(13)11(10,2)9-4-3-8(10)14-9/h8-9H,3-5H2,1-2H3/t8-,9+,10-,11+
InChIKeyVLAKKRXRYYMMPM-DTIDVZRVSA-N
XLogP1.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,7R)-2,6-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Related Compounds

(3aS,4S,7S,7aR)-2,3a,7a-trimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 57329903
2-methoxy-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 121264047
(3aS,4R,7S,7aR)-2-[3-[(3aS,4R,7S,7aR)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]propyl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 102145861
(1R,2S,6R,7S)-5-hydroxy-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
CID 137387961
(1R,2S,6R,7S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 86676020
(3aR,4S,7R,7aS)-2-(2,2-dimethylpropyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 71050498
(3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 134143387
(3aR,4S,7R,7aS)-2-(4-hydroxyphenyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 11243162
1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione
CID 58609523
(1R,2S,6R,7S)-2,6-dimethyl-5-pyridin-4-ylimino-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
CID 71480893
(3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2-(3-hydroxypropyl)-7a-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 134146563
[(1R,2R,6S,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-2-yl]methyl acetate
CID 124837022

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-2,6-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6S,7R)-2,6-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 91586790) is (1S,2R,6S,7R)-2,6-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R)-2,6-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R)-2,6-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is C[C@@]12C(=O)CC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (1S,2R,6S,7R)-2,6-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is VLAKKRXRYYMMPM-DTIDVZRVSA-N. The full InChI is InChI=1S/C11H14O3/c1-10-6(12)5-7(13)11(10,2)9-4-3-8(10)14-9/h8-9H,3-5H2,1-2H3/t8-,9+,10-,11+.
What are the key properties of (1S,2R,6S,7R)-2,6-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7R)-2,6-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 194.23 g/mol, XLogP of 1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-2,6-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 91586790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).