methyl (2R,3S)-3-thiophen-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate

C13H16O3S — CID 70683176

IUPACmethyl (2R,3S)-3-thiophen-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(C[C@@H]1c1cccs1)O2
InChIInChI=1S/C13H16O3S/c1-15-13(14)12-9(11-3-2-6-17-11)7-8-4-5-10(12)16-8/h2-3,6,8-10,12H,4-5,7H2,1H3/t8?,9-,10?,12-/m1/s1
InChIKeyBFJBGRWXGVSGLZ-LCLYSXEGSA-N
MW252.33 g/mol
LogP2.57
Rot. Bonds2

About methyl (2R,3S)-3-thiophen-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate

methyl (2R,3S)-3-thiophen-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 70683176) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is methyl (2R,3S)-3-thiophen-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-thiophen-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID70683176
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Namemethyl (2R,3S)-3-thiophen-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(C[C@@H]1c1cccs1)O2
InChIInChI=1S/C13H16O3S/c1-15-13(14)12-9(11-3-2-6-17-11)7-8-4-5-10(12)16-8/h2-3,6,8-10,12H,4-5,7H2,1H3/t8?,9-,10?,12-/m1/s1
InChIKeyBFJBGRWXGVSGLZ-LCLYSXEGSA-N
XLogP2.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3R)-3-(4-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 70681051
methyl (2S,3R)-3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 70681055
methyl (2S,3R)-3-(3-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 70685252
methyl (2R,3R)-3-(5-phenylthiophen-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 70687402
methyl (2R,3S)-3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 70691572
methyl (2S,3R)-3-thiophen-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 70695772
Ethyl 2-isopropyl-3-oxo-4-(2-thienyl)butanoate
CID 21635577
4-[2-(5-Methylthiophen-2-yl)-1,3-dithian-2-yl]oxolan-2-one
CID 10335001
methyl (1R,5R,6S)-5-methyl-3-oxo-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 10662435
methyl (1R,11S,12S,13R,15S)-12-methyl-16-oxo-13-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate
CID 100982338
methyl (1R,11S,12R,14R,15R)-12-methyl-16-oxo-14-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate
CID 100982339
Methyl 5-hydroxy-6-methyl-3-oxo-5-(2-thiophen-2-ylethyl)heptanoate
CID 54201554

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-thiophen-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2R,3S)-3-thiophen-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate (CID 70683176) is methyl (2R,3S)-3-thiophen-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-thiophen-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-thiophen-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@H]1C2CCC(C[C@@H]1c1cccs1)O2.
What is the InChIKey of methyl (2R,3S)-3-thiophen-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is BFJBGRWXGVSGLZ-LCLYSXEGSA-N. The full InChI is InChI=1S/C13H16O3S/c1-15-13(14)12-9(11-3-2-6-17-11)7-8-4-5-10(12)16-8/h2-3,6,8-10,12H,4-5,7H2,1H3/t8?,9-,10?,12-/m1/s1.
What are the key properties of methyl (2R,3S)-3-thiophen-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate?
methyl (2R,3S)-3-thiophen-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 252.33 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-thiophen-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 70683176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).