[(2S)-2-methyloxolan-2-yl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

C13H18O3 — CID 124638032

IUPAC[(2S)-2-methyloxolan-2-yl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC[C@]1(OC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)CCCO1
InChIInChI=1S/C13H18O3/c1-13(5-2-6-15-13)16-12(14)11-8-9-3-4-10(11)7-9/h3-4,9-11H,2,5-8H2,1H3/t9-,10-,11+,13-/m0/s1
InChIKeyNCXKFZQXFSAIMT-KQXIARHKSA-N
MW222.28 g/mol
LogP2.27
Rot. Bonds2

About [(2S)-2-methyloxolan-2-yl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

[(2S)-2-methyloxolan-2-yl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 124638032) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is [(2S)-2-methyloxolan-2-yl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-2-methyloxolan-2-yl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID124638032
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name[(2S)-2-methyloxolan-2-yl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC[C@]1(OC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)CCCO1
InChIInChI=1S/C13H18O3/c1-13(5-2-6-15-13)16-12(14)11-8-9-3-4-10(11)7-9/h3-4,9-11H,2,5-8H2,1H3/t9-,10-,11+,13-/m0/s1
InChIKeyNCXKFZQXFSAIMT-KQXIARHKSA-N
XLogP2.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyloxolan-2-yl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [(2S)-2-methyloxolan-2-yl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 124638032) is [(2S)-2-methyloxolan-2-yl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [(2S)-2-methyloxolan-2-yl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [(2S)-2-methyloxolan-2-yl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is C[C@]1(OC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)CCCO1.
What is the InChIKey of [(2S)-2-methyloxolan-2-yl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is NCXKFZQXFSAIMT-KQXIARHKSA-N. The full InChI is InChI=1S/C13H18O3/c1-13(5-2-6-15-13)16-12(14)11-8-9-3-4-10(11)7-9/h3-4,9-11H,2,5-8H2,1H3/t9-,10-,11+,13-/m0/s1.
What are the key properties of [(2S)-2-methyloxolan-2-yl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[(2S)-2-methyloxolan-2-yl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyloxolan-2-yl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 124638032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).