1,6,6,7,7-pentamethyl-3-oxabicyclo[3.2.0]heptane-2,4-dione

C11H16O3 — CID 164670622

IUPAC1,6,6,7,7-pentamethyl-3-oxabicyclo[3.2.0]heptane-2,4-dione
SMILESCC1(C)C2C(=O)OC(=O)C2(C)C1(C)C
InChIInChI=1S/C11H16O3/c1-9(2)6-7(12)14-8(13)11(6,5)10(9,3)4/h6H,1-5H3
InChIKeyCYFUGYOMTYXDJX-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.76
Rot. Bonds

About 1,6,6,7,7-pentamethyl-3-oxabicyclo[3.2.0]heptane-2,4-dione

1,6,6,7,7-pentamethyl-3-oxabicyclo[3.2.0]heptane-2,4-dione (PubChem CID 164670622) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1,6,6,7,7-pentamethyl-3-oxabicyclo[3.2.0]heptane-2,4-dione.

Molecular Properties

Compound Name1,6,6,7,7-pentamethyl-3-oxabicyclo[3.2.0]heptane-2,4-dione
PubChem CID164670622
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name1,6,6,7,7-pentamethyl-3-oxabicyclo[3.2.0]heptane-2,4-dione
SMILESCC1(C)C2C(=O)OC(=O)C2(C)C1(C)C
InChIInChI=1S/C11H16O3/c1-9(2)6-7(12)14-8(13)11(6,5)10(9,3)4/h6H,1-5H3
InChIKeyCYFUGYOMTYXDJX-UHFFFAOYSA-N
XLogP1.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-7-bromo-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
CID 83813770
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CID 99945947
(1R,2S,6S,7S)-1,2-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 9497647
(1S,2R,6S,7R)-1,2-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 10821706
1,7-dimethyl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135209924
3,4-ditert-butyl-3-methyloxolane-2,5-dione
CID 134260914
(1S,2S,6S,7R,8S)-6,8-dimethyl-7-phenyl-4-oxatetracyclo[5.5.2.01,8.02,6]tetradec-13-ene-3,5-dione
CID 11131091
(1R,2S,6R,7S)-10,10-dimethyl-4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5-dione
CID 154715926
3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;methane;1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 162206832
(1R,2R,6R,7S)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 97046965
4,7a-dimethyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
CID 87700453
(1S,5S)-1,5-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione
CID 98524070

Frequently Asked Questions

What is the IUPAC name of 1,6,6,7,7-pentamethyl-3-oxabicyclo[3.2.0]heptane-2,4-dione?
The IUPAC name of 1,6,6,7,7-pentamethyl-3-oxabicyclo[3.2.0]heptane-2,4-dione (CID 164670622) is 1,6,6,7,7-pentamethyl-3-oxabicyclo[3.2.0]heptane-2,4-dione.
What is the SMILES notation for 1,6,6,7,7-pentamethyl-3-oxabicyclo[3.2.0]heptane-2,4-dione?
The canonical SMILES for 1,6,6,7,7-pentamethyl-3-oxabicyclo[3.2.0]heptane-2,4-dione is CC1(C)C2C(=O)OC(=O)C2(C)C1(C)C.
What is the InChIKey of 1,6,6,7,7-pentamethyl-3-oxabicyclo[3.2.0]heptane-2,4-dione?
The InChIKey is CYFUGYOMTYXDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-9(2)6-7(12)14-8(13)11(6,5)10(9,3)4/h6H,1-5H3.
What are the key properties of 1,6,6,7,7-pentamethyl-3-oxabicyclo[3.2.0]heptane-2,4-dione?
1,6,6,7,7-pentamethyl-3-oxabicyclo[3.2.0]heptane-2,4-dione has a molecular weight of 196.25 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,6,7,7-pentamethyl-3-oxabicyclo[3.2.0]heptane-2,4-dione is sourced from PubChem (CID 164670622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).