1-[(1R,2R,4S,5S,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone

C11H16O4 — CID 58414259

IUPAC1-[(1R,2R,4S,5S,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone
SMILESCC(=O)[C@]12C[C@@H]1[C@H](O)[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C11H16O4/c1-5(12)11-4-6(11)7(13)8-9(11)15-10(2,3)14-8/h6-9,13H,4H2,1-3H3/t6-,7+,8+,9+,11-/m1/s1
InChIKeyLMGWOSWHEQOKBI-UJZKVOLQSA-N
MW212.24 g/mol
LogP0.48
Rot. Bonds1

About 1-[(1R,2R,4S,5S,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone

1-[(1R,2R,4S,5S,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone (PubChem CID 58414259) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 1-[(1R,2R,4S,5S,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R,4S,5S,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone
PubChem CID58414259
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name1-[(1R,2R,4S,5S,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone
SMILESCC(=O)[C@]12C[C@@H]1[C@H](O)[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C11H16O4/c1-5(12)11-4-6(11)7(13)8-9(11)15-10(2,3)14-8/h6-9,13H,4H2,1-3H3/t6-,7+,8+,9+,11-/m1/s1
InChIKeyLMGWOSWHEQOKBI-UJZKVOLQSA-N
XLogP0.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4S,5S,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone?
The IUPAC name of 1-[(1R,2R,4S,5S,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone (CID 58414259) is 1-[(1R,2R,4S,5S,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone.
What is the SMILES notation for 1-[(1R,2R,4S,5S,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone?
The canonical SMILES for 1-[(1R,2R,4S,5S,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone is CC(=O)[C@]12C[C@@H]1[C@H](O)[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of 1-[(1R,2R,4S,5S,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone?
The InChIKey is LMGWOSWHEQOKBI-UJZKVOLQSA-N. The full InChI is InChI=1S/C11H16O4/c1-5(12)11-4-6(11)7(13)8-9(11)15-10(2,3)14-8/h6-9,13H,4H2,1-3H3/t6-,7+,8+,9+,11-/m1/s1.
What are the key properties of 1-[(1R,2R,4S,5S,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone?
1-[(1R,2R,4S,5S,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone has a molecular weight of 212.24 g/mol, XLogP of 0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4S,5S,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone is sourced from PubChem (CID 58414259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).