4-oxatricyclo[4.3.1.03,7]decane-2,5-dione

C9H10O3 — CID 130028254

IUPAC4-oxatricyclo[4.3.1.03,7]decane-2,5-dione
SMILESO=C1OC2C(=O)C3CCC2C1C3
InChIInChI=1S/C9H10O3/c10-7-4-1-2-5-6(3-4)9(11)12-8(5)7/h4-6,8H,1-3H2
InChIKeySWIPPHDWGMZLPH-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.53
Rot. Bonds

About 4-oxatricyclo[4.3.1.03,7]decane-2,5-dione

4-oxatricyclo[4.3.1.03,7]decane-2,5-dione (PubChem CID 130028254) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 4-oxatricyclo[4.3.1.03,7]decane-2,5-dione.

Molecular Properties

Compound Name4-oxatricyclo[4.3.1.03,7]decane-2,5-dione
PubChem CID130028254
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name4-oxatricyclo[4.3.1.03,7]decane-2,5-dione
SMILESO=C1OC2C(=O)C3CCC2C1C3
InChIInChI=1S/C9H10O3/c10-7-4-1-2-5-6(3-4)9(11)12-8(5)7/h4-6,8H,1-3H2
InChIKeySWIPPHDWGMZLPH-UHFFFAOYSA-N
XLogP0.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,3S,6S,7R)-4-oxatricyclo[4.3.1.03,7]decan-5-one
CID 98385974
4-hydroxy-3-oxabicyclo[3.1.0]hexan-2-one
CID 130128455
4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone
CID 147748464
(3R,3aR,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 13148720
(1S,2S,4R)-2-phenylbicyclo[2.2.1]heptan-7-one
CID 10607594
2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 58734484
(1R)-2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 129082399
3-ethyl-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 170261096
(2S,12R,16S,20R)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosane-6,8,17,19-tetrone
CID 59360171
(1S,5S)-3-oxabicyclo[3.2.1]octane-2,4-dione
CID 98047957
(8S,12R)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone
CID 59360185
11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
CID 12651755

Frequently Asked Questions

What is the IUPAC name of 4-oxatricyclo[4.3.1.03,7]decane-2,5-dione?
The IUPAC name of 4-oxatricyclo[4.3.1.03,7]decane-2,5-dione (CID 130028254) is 4-oxatricyclo[4.3.1.03,7]decane-2,5-dione.
What is the SMILES notation for 4-oxatricyclo[4.3.1.03,7]decane-2,5-dione?
The canonical SMILES for 4-oxatricyclo[4.3.1.03,7]decane-2,5-dione is O=C1OC2C(=O)C3CCC2C1C3.
What is the InChIKey of 4-oxatricyclo[4.3.1.03,7]decane-2,5-dione?
The InChIKey is SWIPPHDWGMZLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c10-7-4-1-2-5-6(3-4)9(11)12-8(5)7/h4-6,8H,1-3H2.
What are the key properties of 4-oxatricyclo[4.3.1.03,7]decane-2,5-dione?
4-oxatricyclo[4.3.1.03,7]decane-2,5-dione has a molecular weight of 166.18 g/mol, XLogP of 0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxatricyclo[4.3.1.03,7]decane-2,5-dione is sourced from PubChem (CID 130028254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).