(1S,6R,7R)-2,2,6-trimethyl-10-oxabicyclo[5.2.1]decane-3,5-dione

C12H18O3 — CID 71010955

IUPAC(1S,6R,7R)-2,2,6-trimethyl-10-oxabicyclo[5.2.1]decane-3,5-dione
SMILESC[C@H]1C(=O)CC(=O)C(C)(C)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C12H18O3/c1-7-8(13)6-10(14)12(2,3)11-5-4-9(7)15-11/h7,9,11H,4-6H2,1-3H3/t7-,9+,11-/m0/s1
InChIKeyYDQDZEIVOSJZBW-NMLBEHRDSA-N
MW210.27 g/mol
LogP1.74
Rot. Bonds

About (1S,6R,7R)-2,2,6-trimethyl-10-oxabicyclo[5.2.1]decane-3,5-dione

(1S,6R,7R)-2,2,6-trimethyl-10-oxabicyclo[5.2.1]decane-3,5-dione (PubChem CID 71010955) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (1S,6R,7R)-2,2,6-trimethyl-10-oxabicyclo[5.2.1]decane-3,5-dione.

Molecular Properties

Compound Name(1S,6R,7R)-2,2,6-trimethyl-10-oxabicyclo[5.2.1]decane-3,5-dione
PubChem CID71010955
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(1S,6R,7R)-2,2,6-trimethyl-10-oxabicyclo[5.2.1]decane-3,5-dione
SMILESC[C@H]1C(=O)CC(=O)C(C)(C)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C12H18O3/c1-7-8(13)6-10(14)12(2,3)11-5-4-9(7)15-11/h7,9,11H,4-6H2,1-3H3/t7-,9+,11-/m0/s1
InChIKeyYDQDZEIVOSJZBW-NMLBEHRDSA-N
XLogP1.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.74
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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Frequently Asked Questions

What is the IUPAC name of (1S,6R,7R)-2,2,6-trimethyl-10-oxabicyclo[5.2.1]decane-3,5-dione?
The IUPAC name of (1S,6R,7R)-2,2,6-trimethyl-10-oxabicyclo[5.2.1]decane-3,5-dione (CID 71010955) is (1S,6R,7R)-2,2,6-trimethyl-10-oxabicyclo[5.2.1]decane-3,5-dione.
What is the SMILES notation for (1S,6R,7R)-2,2,6-trimethyl-10-oxabicyclo[5.2.1]decane-3,5-dione?
The canonical SMILES for (1S,6R,7R)-2,2,6-trimethyl-10-oxabicyclo[5.2.1]decane-3,5-dione is C[C@H]1C(=O)CC(=O)C(C)(C)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1S,6R,7R)-2,2,6-trimethyl-10-oxabicyclo[5.2.1]decane-3,5-dione?
The InChIKey is YDQDZEIVOSJZBW-NMLBEHRDSA-N. The full InChI is InChI=1S/C12H18O3/c1-7-8(13)6-10(14)12(2,3)11-5-4-9(7)15-11/h7,9,11H,4-6H2,1-3H3/t7-,9+,11-/m0/s1.
What are the key properties of (1S,6R,7R)-2,2,6-trimethyl-10-oxabicyclo[5.2.1]decane-3,5-dione?
(1S,6R,7R)-2,2,6-trimethyl-10-oxabicyclo[5.2.1]decane-3,5-dione has a molecular weight of 210.27 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7R)-2,2,6-trimethyl-10-oxabicyclo[5.2.1]decane-3,5-dione is sourced from PubChem (CID 71010955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).