(1S,5R,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one

C9H14O3 — CID 130914741

IUPAC(1S,5R,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one
SMILESCC[C@@H]1O[C@@]2(C)CC(=O)C[C@@H]1O2
InChIInChI=1S/C9H14O3/c1-3-7-8-4-6(10)5-9(2,11-7)12-8/h7-8H,3-5H2,1-2H3/t7-,8-,9+/m0/s1
InChIKeyJYOARVVUEIHRFN-XHNCKOQMSA-N
MW170.21 g/mol
LogP1.26
Rot. Bonds1

About (1S,5R,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one

(1S,5R,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one (PubChem CID 130914741) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (1S,5R,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1S,5R,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one
PubChem CID130914741
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(1S,5R,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one
SMILESCC[C@@H]1O[C@@]2(C)CC(=O)C[C@@H]1O2
InChIInChI=1S/C9H14O3/c1-3-7-8-4-6(10)5-9(2,11-7)12-8/h7-8H,3-5H2,1-2H3/t7-,8-,9+/m0/s1
InChIKeyJYOARVVUEIHRFN-XHNCKOQMSA-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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Related Compounds

5,7,7-Trimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 44324225
1,6-Dioxaspiro[4.5]decan-9-one
CID 11051896
(1S,5S)-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one
CID 11105592
Ethyl 2-(6,8-dioxabicyclo[3.2.1]octan-5-yl)acetate
CID 14101474
7-Decyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 14282949
7-Ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one
CID 13429320
1-Ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one
CID 86127684
5-Methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octane
CID 18958031
1-Methoxy-8-oxabicyclo[3.2.1]octan-3-one
CID 142660788
(1R,4R,5R)-5-ethyl-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 10855920
ethyl 2-[(1R,5R)-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate
CID 11074396
1-[(1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethanone
CID 11217491

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1S,5R,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one (CID 130914741) is (1S,5R,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1S,5R,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1S,5R,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one is CC[C@@H]1O[C@@]2(C)CC(=O)C[C@@H]1O2.
What is the InChIKey of (1S,5R,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one?
The InChIKey is JYOARVVUEIHRFN-XHNCKOQMSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-7-8-4-6(10)5-9(2,11-7)12-8/h7-8H,3-5H2,1-2H3/t7-,8-,9+/m0/s1.
What are the key properties of (1S,5R,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one?
(1S,5R,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one 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 (1S,5R,7S)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 130914741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).