ethyl (1R,2R,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate

C12H18O5 — CID 118123350

IUPACethyl (1R,2R,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate
SMILESCCOC(=O)[C@]12CC1C(O)[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H18O5/c1-4-15-10(14)12-5-6(12)7(13)8-9(12)17-11(2,3)16-8/h6-9,13H,4-5H2,1-3H3/t6?,7?,8-,9-,12+/m0/s1
InChIKeySBJHJYQWYJORMZ-ROFRTNGRSA-N
MW242.27 g/mol
LogP0.45
Rot. Bonds2

About ethyl (1R,2R,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate

ethyl (1R,2R,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate (PubChem CID 118123350) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl (1R,2R,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate
PubChem CID118123350
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nameethyl (1R,2R,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate
SMILESCCOC(=O)[C@]12CC1C(O)[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H18O5/c1-4-15-10(14)12-5-6(12)7(13)8-9(12)17-11(2,3)16-8/h6-9,13H,4-5H2,1-3H3/t6?,7?,8-,9-,12+/m0/s1
InChIKeySBJHJYQWYJORMZ-ROFRTNGRSA-N
XLogP0.45
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (1R,2R,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-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

Related Compounds

ethyl (1S,2S,4S,5R,6R)-5-cyano-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate
CID 102597149
ethyl (1S,2S,4S,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-4-carboxylate
CID 155185116
ethyl (3aS,6R,6aR)-4-amino-6-ethoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
CID 101435584
ethyl (1R,2S,6S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate
CID 58392617
ethyl (1R,2S,6S,8R)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecane-8-carboxylate
CID 129438708
ethyl (1R,2S,4S,5R,6S)-5-[2-chloro-6-[(3-fluorophenyl)methylamino]purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate
CID 11202868
ethyl (1S,6S)-9-acetyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undecane-7-carboxylate
CID 154793026
ethyl 2-[(3aR,4R,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
CID 14258042
ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 45090035
ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
CID 6932755
ethyl 3-fluoro-1-methylcyclobutane-1-carboxylate
CID 89136662
[(1R,2S,6S,7S,8R,9R)-8-hydroxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] acetate
CID 101244227

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate?
The IUPAC name of ethyl (1R,2R,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate (CID 118123350) is ethyl (1R,2R,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate.
What is the SMILES notation for ethyl (1R,2R,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate?
The canonical SMILES for ethyl (1R,2R,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate is CCOC(=O)[C@]12CC1C(O)[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of ethyl (1R,2R,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate?
The InChIKey is SBJHJYQWYJORMZ-ROFRTNGRSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-15-10(14)12-5-6(12)7(13)8-9(12)17-11(2,3)16-8/h6-9,13H,4-5H2,1-3H3/t6?,7?,8-,9-,12+/m0/s1.
What are the key properties of ethyl (1R,2R,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate?
ethyl (1R,2R,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate has a molecular weight of 242.27 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate is sourced from PubChem (CID 118123350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).