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

C12H18O5 — CID 155185116

IUPACethyl (1S,2S,4S,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-4-carboxylate
SMILESCCOC(=O)[C@@]12C[C@@H]1[C@@H]1OC(C)(C)O[C@@H]1C2O
InChIInChI=1S/C12H18O5/c1-4-15-10(14)12-5-6(12)7-8(9(12)13)17-11(2,3)16-7/h6-9,13H,4-5H2,1-3H3/t6-,7+,8+,9?,12+/m1/s1
InChIKeySQLVYFQVUJKVLY-XLFYFPBQSA-N
MW242.27 g/mol
LogP0.45
Rot. Bonds2

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

ethyl (1S,2S,4S,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-4-carboxylate (PubChem CID 155185116) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl (1S,2S,4S,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4S,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-4-carboxylate
PubChem CID155185116
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nameethyl (1S,2S,4S,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-4-carboxylate
SMILESCCOC(=O)[C@@]12C[C@@H]1[C@@H]1OC(C)(C)O[C@@H]1C2O
InChIInChI=1S/C12H18O5/c1-4-15-10(14)12-5-6(12)7-8(9(12)13)17-11(2,3)16-7/h6-9,13H,4-5H2,1-3H3/t6-,7+,8+,9?,12+/m1/s1
InChIKeySQLVYFQVUJKVLY-XLFYFPBQSA-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 (1S,2S,4S,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-4-carboxylate?
The IUPAC name of ethyl (1S,2S,4S,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-4-carboxylate (CID 155185116) is ethyl (1S,2S,4S,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-4-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4S,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-4-carboxylate?
The canonical SMILES for ethyl (1S,2S,4S,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-4-carboxylate is CCOC(=O)[C@@]12C[C@@H]1[C@@H]1OC(C)(C)O[C@@H]1C2O.
What is the InChIKey of ethyl (1S,2S,4S,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-4-carboxylate?
The InChIKey is SQLVYFQVUJKVLY-XLFYFPBQSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-15-10(14)12-5-6(12)7-8(9(12)13)17-11(2,3)16-7/h6-9,13H,4-5H2,1-3H3/t6-,7+,8+,9?,12+/m1/s1.
What are the key properties of ethyl (1S,2S,4S,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-4-carboxylate?
ethyl (1S,2S,4S,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-4-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 (1S,2S,4S,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-4-carboxylate is sourced from PubChem (CID 155185116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).