(1S,4R)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one

C7H10O2 — CID 11423597

IUPAC(1S,4R)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one
SMILESC[C@]12CC[C@H](CC1=O)O2
InChIInChI=1S/C7H10O2/c1-7-3-2-5(9-7)4-6(7)8/h5H,2-4H2,1H3/t5-,7+/m1/s1
InChIKeyZDMSAXHBQCYHAH-VDTYLAMSSA-N
MW126.16 g/mol
LogP0.90
Rot. Bonds

About (1S,4R)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one

(1S,4R)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one (PubChem CID 11423597) has the molecular formula C7H10O2 and a molecular weight of 126.16 g/mol. Its IUPAC name is (1S,4R)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one
PubChem CID11423597
Molecular FormulaC7H10O2
Molecular Weight126.16 g/mol
Exact Mass126.07
IUPAC Name(1S,4R)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one
SMILESC[C@]12CC[C@H](CC1=O)O2
InChIInChI=1S/C7H10O2/c1-7-3-2-5(9-7)4-6(7)8/h5H,2-4H2,1H3/t5-,7+/m1/s1
InChIKeyZDMSAXHBQCYHAH-VDTYLAMSSA-N
XLogP0.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,4R)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-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

(1R,5S)-5-methyl-8-oxabicyclo[3.2.1]octan-6-one
CID 134872680
(1R,5R)-1-methyl-2,8-dioxabicyclo[3.2.1]octan-7-one
CID 101246909
(1S,9R)-1-methyl-12-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-ol
CID 11148193
4-methyl-7-oxabicyclo[2.2.1]heptan-2-one
CID 72814695
ethane;1-methyl-7-oxabicyclo[2.2.1]heptane
CID 142533479
(7R,11R)-11-hydroxy-8-methoxy-4-methyl-9-oxatricyclo[5.2.2.04,8]undecan-5-one
CID 177461481
(1S,5R)-1-(aminomethyl)-8-oxabicyclo[3.2.1]octan-3-one
CID 11869144
2,6-dimethyl-1-oxaspiro[4.5]decan-4-one
CID 24974113
(1S,5S)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 12628084
5-hydroxy-2,2-dimethyloxolan-3-one
CID 53438929
(1S,6R)-1-methylbicyclo[4.2.0]octane-2,5-dione
CID 130906162
(1S,3R,8S,10R)-5,5-dimethyl-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-6-one
CID 162408944

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one (CID 11423597) is (1S,4R)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one is C[C@]12CC[C@H](CC1=O)O2.
What is the InChIKey of (1S,4R)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one?
The InChIKey is ZDMSAXHBQCYHAH-VDTYLAMSSA-N. The full InChI is InChI=1S/C7H10O2/c1-7-3-2-5(9-7)4-6(7)8/h5H,2-4H2,1H3/t5-,7+/m1/s1.
What are the key properties of (1S,4R)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one?
(1S,4R)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one has a molecular weight of 126.16 g/mol, XLogP of 0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 11423597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).