(1S,2S,6R)-2-(methoxymethoxy)-7,7-dimethylbicyclo[4.1.0]heptan-3-one

C11H18O3 — CID 95565732

IUPAC(1S,2S,6R)-2-(methoxymethoxy)-7,7-dimethylbicyclo[4.1.0]heptan-3-one
SMILESCOCO[C@@H]1C(=O)CC[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C11H18O3/c1-11(2)7-4-5-8(12)10(9(7)11)14-6-13-3/h7,9-10H,4-6H2,1-3H3/t7-,9-,10-/m1/s1
InChIKeyZUPKPQBJYMWJQY-SZEHBUNVSA-N
MW198.26 g/mol
LogP1.61
Rot. Bonds3

About (1S,2S,6R)-2-(methoxymethoxy)-7,7-dimethylbicyclo[4.1.0]heptan-3-one

(1S,2S,6R)-2-(methoxymethoxy)-7,7-dimethylbicyclo[4.1.0]heptan-3-one (PubChem CID 95565732) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (1S,2S,6R)-2-(methoxymethoxy)-7,7-dimethylbicyclo[4.1.0]heptan-3-one.

Molecular Properties

Compound Name(1S,2S,6R)-2-(methoxymethoxy)-7,7-dimethylbicyclo[4.1.0]heptan-3-one
PubChem CID95565732
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(1S,2S,6R)-2-(methoxymethoxy)-7,7-dimethylbicyclo[4.1.0]heptan-3-one
SMILESCOCO[C@@H]1C(=O)CC[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C11H18O3/c1-11(2)7-4-5-8(12)10(9(7)11)14-6-13-3/h7,9-10H,4-6H2,1-3H3/t7-,9-,10-/m1/s1
InChIKeyZUPKPQBJYMWJQY-SZEHBUNVSA-N
XLogP1.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,2S,6R)-2-(methoxymethoxy)-7,7-dimethylbicyclo[4.1.0]heptan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,6-dimethylbicyclo[3.1.0]hexan-2-one
CID 12740328
(1aR,4aS,7S,7aS,7bR)-7-hydroxy-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-one
CID 7099871
(1S,5R,7R)-7-(methoxymethoxy)bicyclo[3.2.1]octan-2-one
CID 131862266
3-(methoxymethoxy)-4-methylazetidin-2-one
CID 131993362
(3aS,4S,6aR)-4-(methoxymethoxy)-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one
CID 102217240
2-(methoxymethoxymethyl)cyclopentane-1,3-dione
CID 23560436
cis-(2R,4R)-4-(methoxymethoxy)-2-prop-2-enylcyclohexan-1-one
CID 124635148
(4S,5S,8R,9S,10R,13S,14S)-4-methoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 155350133
cis-(2S,4S)-4-(methoxymethoxy)-2-prop-2-enylcyclohexan-1-one
CID 124635151
[4,5-bis(methoxymethoxy)-6-oxocyclodecyl] benzoate
CID 22319894
3,8,8-trimethylbicyclo[5.1.0]octan-4-one
CID 165074631
(2S,3S,6R)-6-methoxy-3-(methoxymethoxy)-2-methyloxan-4-one
CID 91801309

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R)-2-(methoxymethoxy)-7,7-dimethylbicyclo[4.1.0]heptan-3-one?
The IUPAC name of (1S,2S,6R)-2-(methoxymethoxy)-7,7-dimethylbicyclo[4.1.0]heptan-3-one (CID 95565732) is (1S,2S,6R)-2-(methoxymethoxy)-7,7-dimethylbicyclo[4.1.0]heptan-3-one.
What is the SMILES notation for (1S,2S,6R)-2-(methoxymethoxy)-7,7-dimethylbicyclo[4.1.0]heptan-3-one?
The canonical SMILES for (1S,2S,6R)-2-(methoxymethoxy)-7,7-dimethylbicyclo[4.1.0]heptan-3-one is COCO[C@@H]1C(=O)CC[C@@H]2[C@H]1C2(C)C.
What is the InChIKey of (1S,2S,6R)-2-(methoxymethoxy)-7,7-dimethylbicyclo[4.1.0]heptan-3-one?
The InChIKey is ZUPKPQBJYMWJQY-SZEHBUNVSA-N. The full InChI is InChI=1S/C11H18O3/c1-11(2)7-4-5-8(12)10(9(7)11)14-6-13-3/h7,9-10H,4-6H2,1-3H3/t7-,9-,10-/m1/s1.
What are the key properties of (1S,2S,6R)-2-(methoxymethoxy)-7,7-dimethylbicyclo[4.1.0]heptan-3-one?
(1S,2S,6R)-2-(methoxymethoxy)-7,7-dimethylbicyclo[4.1.0]heptan-3-one has a molecular weight of 198.26 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R)-2-(methoxymethoxy)-7,7-dimethylbicyclo[4.1.0]heptan-3-one is sourced from PubChem (CID 95565732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).