methyl (2R,3S)-3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate

C17H18O3S — CID 70691572

IUPACmethyl (2R,3S)-3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(C[C@@H]1c1cc3ccccc3s1)O2
InChIInChI=1S/C17H18O3S/c1-19-17(18)16-12(9-11-6-7-13(16)20-11)15-8-10-4-2-3-5-14(10)21-15/h2-5,8,11-13,16H,6-7,9H2,1H3/t11?,12-,13?,16-/m1/s1
InChIKeyMCODPXUUCUIDSE-AZGFUHLJSA-N
MW302.39 g/mol
LogP3.73
Rot. Bonds2

About methyl (2R,3S)-3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate

methyl (2R,3S)-3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 70691572) has the molecular formula C17H18O3S and a molecular weight of 302.39 g/mol. Its IUPAC name is methyl (2R,3S)-3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID70691572
Molecular FormulaC17H18O3S
Molecular Weight302.39 g/mol
Exact Mass302.10
IUPAC Namemethyl (2R,3S)-3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(C[C@@H]1c1cc3ccccc3s1)O2
InChIInChI=1S/C17H18O3S/c1-19-17(18)16-12(9-11-6-7-13(16)20-11)15-8-10-4-2-3-5-14(10)21-15/h2-5,8,11-13,16H,6-7,9H2,1H3/t11?,12-,13?,16-/m1/s1
InChIKeyMCODPXUUCUIDSE-AZGFUHLJSA-N
XLogP3.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2R,3S)-3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate (CID 70691572) is methyl (2R,3S)-3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@H]1C2CCC(C[C@@H]1c1cc3ccccc3s1)O2.
What is the InChIKey of methyl (2R,3S)-3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is MCODPXUUCUIDSE-AZGFUHLJSA-N. The full InChI is InChI=1S/C17H18O3S/c1-19-17(18)16-12(9-11-6-7-13(16)20-11)15-8-10-4-2-3-5-14(10)21-15/h2-5,8,11-13,16H,6-7,9H2,1H3/t11?,12-,13?,16-/m1/s1.
What are the key properties of methyl (2R,3S)-3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
methyl (2R,3S)-3-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 302.39 g/mol, XLogP of 3.73, 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-(1-benzothiophen-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 70691572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).