[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C14H18O4 — CID 134855447

IUPAC[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C)COC(=O)[C@@H]1OC(=O)C1CC2C=CC1C2
InChIInChI=1S/C14H18O4/c1-14(2)7-17-13(16)11(14)18-12(15)10-6-8-3-4-9(10)5-8/h3-4,8-11H,5-7H2,1-2H3/t8?,9?,10?,11-/m0/s1
InChIKeyQLOWEMQVKROFMS-QUBJWBRDSA-N
MW250.29 g/mol
LogP1.69
Rot. Bonds2

About [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 134855447) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID134855447
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C)COC(=O)[C@@H]1OC(=O)C1CC2C=CC1C2
InChIInChI=1S/C14H18O4/c1-14(2)7-17-13(16)11(14)18-12(15)10-6-8-3-4-9(10)5-8/h3-4,8-11H,5-7H2,1-2H3/t8?,9?,10?,11-/m0/s1
InChIKeyQLOWEMQVKROFMS-QUBJWBRDSA-N
XLogP1.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 134855447) is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC1(C)COC(=O)[C@@H]1OC(=O)C1CC2C=CC1C2.
What is the InChIKey of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is QLOWEMQVKROFMS-QUBJWBRDSA-N. The full InChI is InChI=1S/C14H18O4/c1-14(2)7-17-13(16)11(14)18-12(15)10-6-8-3-4-9(10)5-8/h3-4,8-11H,5-7H2,1-2H3/t8?,9?,10?,11-/m0/s1.
What are the key properties of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 134855447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).