(1R,2S,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodecane-3,5,8-trione

C11H12O4 — CID 98163373

IUPAC(1R,2S,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodecane-3,5,8-trione
SMILESO=C1OC(=O)[C@H]2[C@@H]1[C@H]1CCC(=O)[C@H]2CC1
InChIInChI=1S/C11H12O4/c12-7-4-2-5-1-3-6(7)9-8(5)10(13)15-11(9)14/h5-6,8-9H,1-4H2/t5-,6-,8+,9-/m1/s1
InChIKeyXJBOJUWKNBPRLZ-MTSNSDSCSA-N
MW208.21 g/mol
LogP0.69
Rot. Bonds

About (1R,2S,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodecane-3,5,8-trione

(1R,2S,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodecane-3,5,8-trione (PubChem CID 98163373) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodecane-3,5,8-trione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodecane-3,5,8-trione
PubChem CID98163373
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(1R,2S,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodecane-3,5,8-trione
SMILESO=C1OC(=O)[C@H]2[C@@H]1[C@H]1CCC(=O)[C@H]2CC1
InChIInChI=1S/C11H12O4/c12-7-4-2-5-1-3-6(7)9-8(5)10(13)15-11(9)14/h5-6,8-9H,1-4H2/t5-,6-,8+,9-/m1/s1
InChIKeyXJBOJUWKNBPRLZ-MTSNSDSCSA-N
XLogP0.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodecane-3,5,8-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodecane-3,5-dione
CID 87492074
bicyclo[3.2.0]heptan-2-one
CID 543759
(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048070
(1S,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048036
(1R,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione
CID 98116525
(1S,2R,6R,7S)-10-cyclohexylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98507182
(1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
CID 98051691
4-oxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone
CID 118582282
(1R,2R,7S)-10-propan-2-ylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 87491240
(3aS,3bS,11aS,11bR)-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1,3-dione
CID 98532966
(1R,4R,8S,11S)-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadecane-5,7,12,14-tetrone
CID 139050845
(8S,12R)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone
CID 59360185

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodecane-3,5,8-trione?
The IUPAC name of (1R,2S,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodecane-3,5,8-trione (CID 98163373) is (1R,2S,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodecane-3,5,8-trione.
What is the SMILES notation for (1R,2S,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodecane-3,5,8-trione?
The canonical SMILES for (1R,2S,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodecane-3,5,8-trione is O=C1OC(=O)[C@H]2[C@@H]1[C@H]1CCC(=O)[C@H]2CC1.
What is the InChIKey of (1R,2S,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodecane-3,5,8-trione?
The InChIKey is XJBOJUWKNBPRLZ-MTSNSDSCSA-N. The full InChI is InChI=1S/C11H12O4/c12-7-4-2-5-1-3-6(7)9-8(5)10(13)15-11(9)14/h5-6,8-9H,1-4H2/t5-,6-,8+,9-/m1/s1.
What are the key properties of (1R,2S,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodecane-3,5,8-trione?
(1R,2S,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodecane-3,5,8-trione has a molecular weight of 208.21 g/mol, XLogP of 0.69, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodecane-3,5,8-trione is sourced from PubChem (CID 98163373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).