ethyl 2-[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetate

C13H22O3 — CID 139266075

IUPACethyl 2-[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetate
SMILESCCOC(=O)C[C@@]1(O)CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C13H22O3/c1-4-16-11(14)8-13(15)6-5-9-7-10(13)12(9,2)3/h9-10,15H,4-8H2,1-3H3/t9-,10+,13-/m0/s1
InChIKeyPZTPVMZBTOKVAT-CWSCBRNRSA-N
MW226.32 g/mol
LogP2.13
Rot. Bonds3

About ethyl 2-[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetate

ethyl 2-[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetate (PubChem CID 139266075) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl 2-[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetate
PubChem CID139266075
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameethyl 2-[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetate
SMILESCCOC(=O)C[C@@]1(O)CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C13H22O3/c1-4-16-11(14)8-13(15)6-5-9-7-10(13)12(9,2)3/h9-10,15H,4-8H2,1-3H3/t9-,10+,13-/m0/s1
InChIKeyPZTPVMZBTOKVAT-CWSCBRNRSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetate with MolForge

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Related Compounds

ethyl 2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate
CID 14958327
ethyl 2-(1,2,4,5-tetrahydroxycyclononyl)acetate
CID 141218819
(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 51004058
(1S,2R)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 91871275
ethyl 2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate
CID 13420655
ethyl 2-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]acetate
CID 69021781
2,6,6-trimethyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane
CID 23528933
ethyl 2-(4-hydroxy-3-methylpiperidin-4-yl)acetate
CID 114502124
ethyl 2-[4-(methylamino)-1-azabicyclo[3.2.1]octan-4-yl]acetate
CID 105366232
ethyl 2-[1-(2-ethoxy-2-oxoethyl)cyclobutyl]acetate
CID 12530959
CID 101109810
CID 101109810
ethyl 2-(4,4-dimethylcyclohexyl)acetate
CID 23001036

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetate?
The IUPAC name of ethyl 2-[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetate (CID 139266075) is ethyl 2-[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetate?
The canonical SMILES for ethyl 2-[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetate is CCOC(=O)C[C@@]1(O)CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of ethyl 2-[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetate?
The InChIKey is PZTPVMZBTOKVAT-CWSCBRNRSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-16-11(14)8-13(15)6-5-9-7-10(13)12(9,2)3/h9-10,15H,4-8H2,1-3H3/t9-,10+,13-/m0/s1.
What are the key properties of ethyl 2-[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetate?
ethyl 2-[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetate has a molecular weight of 226.32 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetate is sourced from PubChem (CID 139266075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).