methyl 3-thiophen-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate

C13H14O3S — CID 70693653

IUPACmethyl 3-thiophen-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cccs2)CC2CCC1O2
InChIInChI=1S/C13H14O3S/c1-15-13(14)12-9(11-3-2-6-17-11)7-8-4-5-10(12)16-8/h2-3,6,8,10H,4-5,7H2,1H3
InChIKeyRQDKDYRGZLTUMC-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.63
Rot. Bonds2

About methyl 3-thiophen-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl 3-thiophen-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 70693653) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is methyl 3-thiophen-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-thiophen-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID70693653
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Namemethyl 3-thiophen-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cccs2)CC2CCC1O2
InChIInChI=1S/C13H14O3S/c1-15-13(14)12-9(11-3-2-6-17-11)7-8-4-5-10(12)16-8/h2-3,6,8,10H,4-5,7H2,1H3
InChIKeyRQDKDYRGZLTUMC-UHFFFAOYSA-N
XLogP2.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-thiophen-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl 3-thiophen-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 70693653) is methyl 3-thiophen-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl 3-thiophen-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl 3-thiophen-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2cccs2)CC2CCC1O2.
What is the InChIKey of methyl 3-thiophen-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is RQDKDYRGZLTUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-15-13(14)12-9(11-3-2-6-17-11)7-8-4-5-10(12)16-8/h2-3,6,8,10H,4-5,7H2,1H3.
What are the key properties of methyl 3-thiophen-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl 3-thiophen-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 250.32 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-thiophen-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70693653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).