methyl (1R,2S,3S,5S)-3-(4-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate

C19H20O3S — CID 101385012

IUPACmethyl (1R,2S,3S,5S)-3-(4-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(-c3cccs3)cc2)C[C@@H]2CC[C@H]1O2
InChIInChI=1S/C19H20O3S/c1-21-19(20)18-15(11-14-8-9-16(18)22-14)12-4-6-13(7-5-12)17-3-2-10-23-17/h2-7,10,14-16,18H,8-9,11H2,1H3/t14-,15+,16+,18-/m0/s1
InChIKeyLFBAGZZBQAENDV-LHHMISFZSA-N
MW328.43 g/mol
LogP4.24
Rot. Bonds3

About methyl (1R,2S,3S,5S)-3-(4-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate

methyl (1R,2S,3S,5S)-3-(4-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 101385012) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is methyl (1R,2S,3S,5S)-3-(4-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,5S)-3-(4-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID101385012
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC Namemethyl (1R,2S,3S,5S)-3-(4-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(-c3cccs3)cc2)C[C@@H]2CC[C@H]1O2
InChIInChI=1S/C19H20O3S/c1-21-19(20)18-15(11-14-8-9-16(18)22-14)12-4-6-13(7-5-12)17-3-2-10-23-17/h2-7,10,14-16,18H,8-9,11H2,1H3/t14-,15+,16+,18-/m0/s1
InChIKeyLFBAGZZBQAENDV-LHHMISFZSA-N
XLogP4.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,2S,3S,5S)-3-(4-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,5S)-3-(4-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1R,2S,3S,5S)-3-(4-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate (CID 101385012) is methyl (1R,2S,3S,5S)-3-(4-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,5S)-3-(4-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,5S)-3-(4-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@H]1[C@@H](c2ccc(-c3cccs3)cc2)C[C@@H]2CC[C@H]1O2.
What is the InChIKey of methyl (1R,2S,3S,5S)-3-(4-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is LFBAGZZBQAENDV-LHHMISFZSA-N. The full InChI is InChI=1S/C19H20O3S/c1-21-19(20)18-15(11-14-8-9-16(18)22-14)12-4-6-13(7-5-12)17-3-2-10-23-17/h2-7,10,14-16,18H,8-9,11H2,1H3/t14-,15+,16+,18-/m0/s1.
What are the key properties of methyl (1R,2S,3S,5S)-3-(4-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,2S,3S,5S)-3-(4-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 328.43 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,5S)-3-(4-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 101385012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).