(1S,5S)-3-oxabicyclo[3.2.1]octane-2,4-dione

C7H8O3 — CID 98047957

IUPAC(1S,5S)-3-oxabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1OC(=O)[C@H]2CC[C@H]1C2
InChIInChI=1S/C7H8O3/c8-6-4-1-2-5(3-4)7(9)10-6/h4-5H,1-3H2/t4-,5-/m0/s1
InChIKeyHVHURIINGLSKBG-WHFBIAKZSA-N
MW140.14 g/mol
LogP0.49
Rot. Bonds

About (1S,5S)-3-oxabicyclo[3.2.1]octane-2,4-dione

(1S,5S)-3-oxabicyclo[3.2.1]octane-2,4-dione (PubChem CID 98047957) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is (1S,5S)-3-oxabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1S,5S)-3-oxabicyclo[3.2.1]octane-2,4-dione
PubChem CID98047957
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name(1S,5S)-3-oxabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1OC(=O)[C@H]2CC[C@H]1C2
InChIInChI=1S/C7H8O3/c8-6-4-1-2-5(3-4)7(9)10-6/h4-5H,1-3H2/t4-,5-/m0/s1
InChIKeyHVHURIINGLSKBG-WHFBIAKZSA-N
XLogP0.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5S)-3-oxabicyclo[3.2.1]octane-2,4-dione 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

4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone
CID 147748464
11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
CID 12651755
(1R,3R,6R,8R,9R,13R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
CID 98557799
2-methyl-4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone
CID 126639747
7,7-difluoro-3-oxabicyclo[3.3.1]nonane-2,4-dione
CID 87420614
tricyclo[8.2.1.14,7]tetradecane-5,6,11,12-tetrone
CID 139469180
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dione
CID 68535573
5-(1,4-dimethylcyclohexyl)-11-oxabicyclo[7.3.1]tridecane-10,12-dione
CID 130412603
(3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 98043102
methane;7-methoxy-3-oxa-7-azabicyclo[3.3.1]nonane-2,4-dione
CID 143500316
12-oxapentacyclo[7.5.1.13,7.02,8.010,14]hexadec-2(8)-ene-11,13-dione
CID 117070396
bis(4-oxatricyclo[5.2.1.02,6]decane-3,5-dione);trimethyl(trimethylsilyloxy)silane
CID 159492818

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-oxabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1S,5S)-3-oxabicyclo[3.2.1]octane-2,4-dione (CID 98047957) is (1S,5S)-3-oxabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1S,5S)-3-oxabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1S,5S)-3-oxabicyclo[3.2.1]octane-2,4-dione is O=C1OC(=O)[C@H]2CC[C@H]1C2.
What is the InChIKey of (1S,5S)-3-oxabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is HVHURIINGLSKBG-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H8O3/c8-6-4-1-2-5(3-4)7(9)10-6/h4-5H,1-3H2/t4-,5-/m0/s1.
What are the key properties of (1S,5S)-3-oxabicyclo[3.2.1]octane-2,4-dione?
(1S,5S)-3-oxabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 140.14 g/mol, XLogP of 0.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-oxabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 98047957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).