ethyl (1S,6S,7R)-tricyclo[4.2.2.02,5]decane-7-carboxylate

C13H20O2 — CID 166941479

IUPACethyl (1S,6S,7R)-tricyclo[4.2.2.02,5]decane-7-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]2CC[C@H]1C1CCC12
InChIInChI=1S/C13H20O2/c1-2-15-13(14)12-7-8-3-4-11(12)10-6-5-9(8)10/h8-12H,2-7H2,1H3/t8-,9?,10?,11-,12+/m0/s1
InChIKeyWIXGTJMXYMWZPC-RFAQPDLFSA-N
MW208.30 g/mol
LogP2.62
Rot. Bonds2

About ethyl (1S,6S,7R)-tricyclo[4.2.2.02,5]decane-7-carboxylate

ethyl (1S,6S,7R)-tricyclo[4.2.2.02,5]decane-7-carboxylate (PubChem CID 166941479) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is ethyl (1S,6S,7R)-tricyclo[4.2.2.02,5]decane-7-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6S,7R)-tricyclo[4.2.2.02,5]decane-7-carboxylate
PubChem CID166941479
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Nameethyl (1S,6S,7R)-tricyclo[4.2.2.02,5]decane-7-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]2CC[C@H]1C1CCC12
InChIInChI=1S/C13H20O2/c1-2-15-13(14)12-7-8-3-4-11(12)10-6-5-9(8)10/h8-12H,2-7H2,1H3/t8-,9?,10?,11-,12+/m0/s1
InChIKeyWIXGTJMXYMWZPC-RFAQPDLFSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl tricyclo[4.2.2.02,5]decane-7-carboxylate
CID 162434587
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
ethyl 2,3,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydro-1H-cyclopenta[a]anthracene-1-carboxylate
CID 57015924
ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetracyclo[6.2.1.13,6.02,7]dodecane
CID 91325864
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
cis-ethyl (1R,2S)-2-acetylcyclobutane-1-carboxylate
CID 165354551
bis(ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate);tricyclo[5.2.1.02,6]decane
CID 158217531
ethyl (3R,4S)-4-cyclopropylpyrrolidine-3-carboxylate
CID 131850205
ethyl (3S,4R)-4-cyclopropylpyrrolidine-3-carboxylate
CID 131632236
ethyl 2-aminocyclopropane-1-carboxylate
CID 53488445

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6S,7R)-tricyclo[4.2.2.02,5]decane-7-carboxylate?
The IUPAC name of ethyl (1S,6S,7R)-tricyclo[4.2.2.02,5]decane-7-carboxylate (CID 166941479) is ethyl (1S,6S,7R)-tricyclo[4.2.2.02,5]decane-7-carboxylate.
What is the SMILES notation for ethyl (1S,6S,7R)-tricyclo[4.2.2.02,5]decane-7-carboxylate?
The canonical SMILES for ethyl (1S,6S,7R)-tricyclo[4.2.2.02,5]decane-7-carboxylate is CCOC(=O)[C@@H]1C[C@@H]2CC[C@H]1C1CCC12.
What is the InChIKey of ethyl (1S,6S,7R)-tricyclo[4.2.2.02,5]decane-7-carboxylate?
The InChIKey is WIXGTJMXYMWZPC-RFAQPDLFSA-N. The full InChI is InChI=1S/C13H20O2/c1-2-15-13(14)12-7-8-3-4-11(12)10-6-5-9(8)10/h8-12H,2-7H2,1H3/t8-,9?,10?,11-,12+/m0/s1.
What are the key properties of ethyl (1S,6S,7R)-tricyclo[4.2.2.02,5]decane-7-carboxylate?
ethyl (1S,6S,7R)-tricyclo[4.2.2.02,5]decane-7-carboxylate has a molecular weight of 208.30 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6S,7R)-tricyclo[4.2.2.02,5]decane-7-carboxylate is sourced from PubChem (CID 166941479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).