ethyl (1R,4R,5S)-5-hydroxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C11H18O4 — CID 70508556

IUPACethyl (1R,4R,5S)-5-hydroxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)C1C[C@@]2(C)O[C@]1(C)C[C@@H]2O
InChIInChI=1S/C11H18O4/c1-4-14-9(13)7-5-11(3)8(12)6-10(7,2)15-11/h7-8,12H,4-6H2,1-3H3/t7?,8-,10+,11+/m0/s1
InChIKeyCSBVUMJFXWMHBR-IWBRCTKHSA-N
MW214.26 g/mol
LogP0.87
Rot. Bonds2

About ethyl (1R,4R,5S)-5-hydroxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1R,4R,5S)-5-hydroxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 70508556) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl (1R,4R,5S)-5-hydroxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4R,5S)-5-hydroxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID70508556
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl (1R,4R,5S)-5-hydroxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)C1C[C@@]2(C)O[C@]1(C)C[C@@H]2O
InChIInChI=1S/C11H18O4/c1-4-14-9(13)7-5-11(3)8(12)6-10(7,2)15-11/h7-8,12H,4-6H2,1-3H3/t7?,8-,10+,11+/m0/s1
InChIKeyCSBVUMJFXWMHBR-IWBRCTKHSA-N
XLogP0.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (1R,4R,5S)-5-hydroxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4R,5S)-5-hydroxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1R,4R,5S)-5-hydroxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 70508556) is ethyl (1R,4R,5S)-5-hydroxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1R,4R,5S)-5-hydroxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1R,4R,5S)-5-hydroxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)C1C[C@@]2(C)O[C@]1(C)C[C@@H]2O.
What is the InChIKey of ethyl (1R,4R,5S)-5-hydroxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is CSBVUMJFXWMHBR-IWBRCTKHSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-14-9(13)7-5-11(3)8(12)6-10(7,2)15-11/h7-8,12H,4-6H2,1-3H3/t7?,8-,10+,11+/m0/s1.
What are the key properties of ethyl (1R,4R,5S)-5-hydroxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1R,4R,5S)-5-hydroxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 214.26 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4R,5S)-5-hydroxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 70508556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).