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

C8H12O3 — CID 11105592

IUPAC(1S,5S)-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one
SMILESCC1(C)O[C@H]2CC(=O)C[C@@H]1O2
InChIInChI=1S/C8H12O3/c1-8(2)6-3-5(9)4-7(10-6)11-8/h6-7H,3-4H2,1-2H3/t6-,7-/m0/s1
InChIKeyLGNNCOAWABQSMI-BQBZGAKWSA-N
MW156.18 g/mol
LogP0.87
Rot. Bonds

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

(1S,5S)-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one (PubChem CID 11105592) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (1S,5S)-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1S,5S)-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one
PubChem CID11105592
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(1S,5S)-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one
SMILESCC1(C)O[C@H]2CC(=O)C[C@@H]1O2
InChIInChI=1S/C8H12O3/c1-8(2)6-3-5(9)4-7(10-6)11-8/h6-7H,3-4H2,1-2H3/t6-,7-/m0/s1
InChIKeyLGNNCOAWABQSMI-BQBZGAKWSA-N
XLogP0.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,5S)-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one with MolForge

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Related Compounds

1,5-Dimethyl-6,8-dioxabicyclo[3.2.1]-octan-2-one
CID 85416041
4,7,7-Trimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 10241227
7,7-Dimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 10419410
5,7,7-Trimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 44324225
(1S,4R,5R)-4,7,7-trimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 44324387
(1R,4S,5S)-4,7,7-trimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 44324388
(1S,5S)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 11147844
1-Ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 134936285
7-Ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one
CID 13429320
1,5-Dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one
CID 14481979
1-Ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one
CID 86127684
Methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octane
CID 86748227

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1S,5S)-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one (CID 11105592) is (1S,5S)-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1S,5S)-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1S,5S)-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one is CC1(C)O[C@H]2CC(=O)C[C@@H]1O2.
What is the InChIKey of (1S,5S)-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one?
The InChIKey is LGNNCOAWABQSMI-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H12O3/c1-8(2)6-3-5(9)4-7(10-6)11-8/h6-7H,3-4H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of (1S,5S)-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one?
(1S,5S)-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one has a molecular weight of 156.18 g/mol, XLogP of 0.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 11105592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).