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

C12H18O5 — CID 11172543

IUPACethyl (1R,2S,4S,5S,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate
SMILESCCOC(=O)[C@@]12C[C@@H]1[C@H](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+/m1/s1
InChIKeySBJHJYQWYJORMZ-FJVRFIPSSA-N
MW242.27 g/mol
LogP0.45
Rot. Bonds2

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

ethyl (1R,2S,4S,5S,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate (PubChem CID 11172543) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl (1R,2S,4S,5S,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,4S,5S,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate
PubChem CID11172543
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nameethyl (1R,2S,4S,5S,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate
SMILESCCOC(=O)[C@@]12C[C@@H]1[C@H](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+/m1/s1
InChIKeySBJHJYQWYJORMZ-FJVRFIPSSA-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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,4S,5S,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate?
The IUPAC name of ethyl (1R,2S,4S,5S,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate (CID 11172543) is ethyl (1R,2S,4S,5S,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,2S,4S,5S,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate?
The canonical SMILES for ethyl (1R,2S,4S,5S,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate is CCOC(=O)[C@@]12C[C@@H]1[C@H](O)[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of ethyl (1R,2S,4S,5S,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate?
The InChIKey is SBJHJYQWYJORMZ-FJVRFIPSSA-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+/m1/s1.
What are the key properties of ethyl (1R,2S,4S,5S,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate?
ethyl (1R,2S,4S,5S,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,2S,4S,5S,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate is sourced from PubChem (CID 11172543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).