ethyl (1S,2R,5S,6R)-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate

C14H20O3 — CID 122387210

IUPACethyl (1S,2R,5S,6R)-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
SMILESCCOC(=O)C1=C([C@H](C)O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12
InChIInChI=1S/C14H20O3/c1-3-17-14(16)13-10(7(2)15)11-8-4-5-9(6-8)12(11)13/h7-9,11-12,15H,3-6H2,1-2H3/t7-,8+,9-,11+,12+/m0/s1
InChIKeyRIIKTAFFIJDGER-ORZSEXNPSA-N
MW236.31 g/mol
LogP1.90
Rot. Bonds3

About ethyl (1S,2R,5S,6R)-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate

ethyl (1S,2R,5S,6R)-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate (PubChem CID 122387210) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl (1S,2R,5S,6R)-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,5S,6R)-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
PubChem CID122387210
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nameethyl (1S,2R,5S,6R)-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
SMILESCCOC(=O)C1=C([C@H](C)O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12
InChIInChI=1S/C14H20O3/c1-3-17-14(16)13-10(7(2)15)11-8-4-5-9(6-8)12(11)13/h7-9,11-12,15H,3-6H2,1-2H3/t7-,8+,9-,11+,12+/m0/s1
InChIKeyRIIKTAFFIJDGER-ORZSEXNPSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (1S,2R,5S,6R)-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate with MolForge

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Related Compounds

ethyl (1R,2R,5S,6S)-7,8-dibromo-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate
CID 11176810
ethyl (1R,8S,9R,12S)-11-(1-hydroxyethyl)-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10-carboxylate
CID 101451881
ethyl (1R,2S,6R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate
CID 135069663
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 (1R,2S,6R,7S)-3-cyclohexyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate
CID 135067999
methyl (1S,2R,5S,6R)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 102176632
methyl (1R,2S,5R,6S)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 10856315
tetramethyl (2S,7R)-tricyclo[6.2.1.02,7]undeca-3,5-diene-3,4,5,6-tetracarboxylate
CID 134941321
ethyl 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11880415
ethyl 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 116526394

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,5S,6R)-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate?
The IUPAC name of ethyl (1S,2R,5S,6R)-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate (CID 122387210) is ethyl (1S,2R,5S,6R)-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate.
What is the SMILES notation for ethyl (1S,2R,5S,6R)-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate?
The canonical SMILES for ethyl (1S,2R,5S,6R)-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate is CCOC(=O)C1=C([C@H](C)O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12.
What is the InChIKey of ethyl (1S,2R,5S,6R)-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate?
The InChIKey is RIIKTAFFIJDGER-ORZSEXNPSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-17-14(16)13-10(7(2)15)11-8-4-5-9(6-8)12(11)13/h7-9,11-12,15H,3-6H2,1-2H3/t7-,8+,9-,11+,12+/m0/s1.
What are the key properties of ethyl (1S,2R,5S,6R)-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate?
ethyl (1S,2R,5S,6R)-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,5S,6R)-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate is sourced from PubChem (CID 122387210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).