[(1R,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate

C11H16O4 — CID 11106670

IUPAC[(1R,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate
SMILESCC(=O)O[C@@]1(C)C(=O)[C@H](C)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C11H16O4/c1-6-8-4-5-9(14-8)11(3,10(6)13)15-7(2)12/h6,8-9H,4-5H2,1-3H3/t6-,8+,9-,11-/m1/s1
InChIKeyYGBOVVYTITTXGB-DYUFWOLASA-N
MW212.24 g/mol
LogP1.07
Rot. Bonds1

About [(1R,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate

[(1R,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate (PubChem CID 11106670) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is [(1R,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate
PubChem CID11106670
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name[(1R,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate
SMILESCC(=O)O[C@@]1(C)C(=O)[C@H](C)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C11H16O4/c1-6-8-4-5-9(14-8)11(3,10(6)13)15-7(2)12/h6,8-9H,4-5H2,1-3H3/t6-,8+,9-,11-/m1/s1
InChIKeyYGBOVVYTITTXGB-DYUFWOLASA-N
XLogP1.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate with MolForge

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Related Compounds

methyl (2S,4S,5R)-5-acetyloxy-2-[(1R)-1-methoxyethyl]-4,5-dimethyl-6-oxooxane-2-carboxylate
CID 163023815
(1S,4S,5S,7S)-7-methyl-1-(3-oxobutyl)-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]octan-3-one
CID 11617236
1-O-ethyl 7-O-methyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
CID 11097665
1-O-ethyl 7-O-methyl 5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
CID 73819407
Methyl 5-acetyloxy-2-(1-methoxyethyl)-4,5-dimethyl-6-oxooxane-2-carboxylate
CID 163023814
Ethyl 3-oxo-1-oxaspiro[4.5]decane-2-carboxylate
CID 11401878
Ethyl 2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetate
CID 13021470
Ethyl 7-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-4-methyl-3-oxoheptanoate
CID 23310802
(1S,5R)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione
CID 59562672
1-(Ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione
CID 68730658
(1S*,5S*)-1-ethoxymethyl-8-oxabicyclo[3.2.1]octane-2,4-dione
CID 68730659
Ethyl 2-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate
CID 70468389

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate?
The IUPAC name of [(1R,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate (CID 11106670) is [(1R,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate.
What is the SMILES notation for [(1R,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate?
The canonical SMILES for [(1R,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate is CC(=O)O[C@@]1(C)C(=O)[C@H](C)[C@@H]2CC[C@H]1O2.
What is the InChIKey of [(1R,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate?
The InChIKey is YGBOVVYTITTXGB-DYUFWOLASA-N. The full InChI is InChI=1S/C11H16O4/c1-6-8-4-5-9(14-8)11(3,10(6)13)15-7(2)12/h6,8-9H,4-5H2,1-3H3/t6-,8+,9-,11-/m1/s1.
What are the key properties of [(1R,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate?
[(1R,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate has a molecular weight of 212.24 g/mol, XLogP of 1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate is sourced from PubChem (CID 11106670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).