1-[(1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethanone

C9H14O3 — CID 11217491

IUPAC1-[(1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethanone
SMILESCC(=O)[C@H]1O[C@]2(C)CCC[C@H]1O2
InChIInChI=1S/C9H14O3/c1-6(10)8-7-4-3-5-9(2,11-7)12-8/h7-8H,3-5H2,1-2H3/t7-,8-,9-/m1/s1
InChIKeyRUIKYSXSZFTEHO-IWSPIJDZSA-N
MW170.21 g/mol
LogP1.26
Rot. Bonds1

About 1-[(1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethanone

1-[(1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethanone (PubChem CID 11217491) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1-[(1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethanone
PubChem CID11217491
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name1-[(1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethanone
SMILESCC(=O)[C@H]1O[C@]2(C)CCC[C@H]1O2
InChIInChI=1S/C9H14O3/c1-6(10)8-7-4-3-5-9(2,11-7)12-8/h7-8H,3-5H2,1-2H3/t7-,8-,9-/m1/s1
InChIKeyRUIKYSXSZFTEHO-IWSPIJDZSA-N
XLogP1.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethanone?
The IUPAC name of 1-[(1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethanone (CID 11217491) is 1-[(1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethanone.
What is the SMILES notation for 1-[(1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethanone?
The canonical SMILES for 1-[(1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethanone is CC(=O)[C@H]1O[C@]2(C)CCC[C@H]1O2.
What is the InChIKey of 1-[(1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethanone?
The InChIKey is RUIKYSXSZFTEHO-IWSPIJDZSA-N. The full InChI is InChI=1S/C9H14O3/c1-6(10)8-7-4-3-5-9(2,11-7)12-8/h7-8H,3-5H2,1-2H3/t7-,8-,9-/m1/s1.
What are the key properties of 1-[(1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethanone?
1-[(1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethanone has a molecular weight of 170.21 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethanone is sourced from PubChem (CID 11217491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).