(1S,2R,4R,5S)-5-iodo-1-methyl-4-propan-2-yl-2-(thiophen-3-ylmethoxy)-7-oxabicyclo[2.2.1]heptane

C15H21IO2S — CID 172571525

IUPAC(1S,2R,4R,5S)-5-iodo-1-methyl-4-propan-2-yl-2-(thiophen-3-ylmethoxy)-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)[C@]12C[C@@H](OCc3ccsc3)[C@](C)(C[C@@H]1I)O2
InChIInChI=1S/C15H21IO2S/c1-10(2)15-7-13(14(3,18-15)6-12(15)16)17-8-11-4-5-19-9-11/h4-5,9-10,12-13H,6-8H2,1-3H3/t12-,13+,14-,15+/m0/s1
InChIKeyVCDWATIMQQMEBQ-LJISPDSOSA-N
MW392.30 g/mol
LogP4.41
Rot. Bonds4

About (1S,2R,4R,5S)-5-iodo-1-methyl-4-propan-2-yl-2-(thiophen-3-ylmethoxy)-7-oxabicyclo[2.2.1]heptane

(1S,2R,4R,5S)-5-iodo-1-methyl-4-propan-2-yl-2-(thiophen-3-ylmethoxy)-7-oxabicyclo[2.2.1]heptane (PubChem CID 172571525) has the molecular formula C15H21IO2S and a molecular weight of 392.30 g/mol. Its IUPAC name is (1S,2R,4R,5S)-5-iodo-1-methyl-4-propan-2-yl-2-(thiophen-3-ylmethoxy)-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2R,4R,5S)-5-iodo-1-methyl-4-propan-2-yl-2-(thiophen-3-ylmethoxy)-7-oxabicyclo[2.2.1]heptane
PubChem CID172571525
Molecular FormulaC15H21IO2S
Molecular Weight392.30 g/mol
Exact Mass392.03
IUPAC Name(1S,2R,4R,5S)-5-iodo-1-methyl-4-propan-2-yl-2-(thiophen-3-ylmethoxy)-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)[C@]12C[C@@H](OCc3ccsc3)[C@](C)(C[C@@H]1I)O2
InChIInChI=1S/C15H21IO2S/c1-10(2)15-7-13(14(3,18-15)6-12(15)16)17-8-11-4-5-19-9-11/h4-5,9-10,12-13H,6-8H2,1-3H3/t12-,13+,14-,15+/m0/s1
InChIKeyVCDWATIMQQMEBQ-LJISPDSOSA-N
XLogP4.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S)-5-iodo-1-methyl-4-propan-2-yl-2-(thiophen-3-ylmethoxy)-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1S,2R,4R,5S)-5-iodo-1-methyl-4-propan-2-yl-2-(thiophen-3-ylmethoxy)-7-oxabicyclo[2.2.1]heptane (CID 172571525) is (1S,2R,4R,5S)-5-iodo-1-methyl-4-propan-2-yl-2-(thiophen-3-ylmethoxy)-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2R,4R,5S)-5-iodo-1-methyl-4-propan-2-yl-2-(thiophen-3-ylmethoxy)-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2R,4R,5S)-5-iodo-1-methyl-4-propan-2-yl-2-(thiophen-3-ylmethoxy)-7-oxabicyclo[2.2.1]heptane is CC(C)[C@]12C[C@@H](OCc3ccsc3)[C@](C)(C[C@@H]1I)O2.
What is the InChIKey of (1S,2R,4R,5S)-5-iodo-1-methyl-4-propan-2-yl-2-(thiophen-3-ylmethoxy)-7-oxabicyclo[2.2.1]heptane?
The InChIKey is VCDWATIMQQMEBQ-LJISPDSOSA-N. The full InChI is InChI=1S/C15H21IO2S/c1-10(2)15-7-13(14(3,18-15)6-12(15)16)17-8-11-4-5-19-9-11/h4-5,9-10,12-13H,6-8H2,1-3H3/t12-,13+,14-,15+/m0/s1.
What are the key properties of (1S,2R,4R,5S)-5-iodo-1-methyl-4-propan-2-yl-2-(thiophen-3-ylmethoxy)-7-oxabicyclo[2.2.1]heptane?
(1S,2R,4R,5S)-5-iodo-1-methyl-4-propan-2-yl-2-(thiophen-3-ylmethoxy)-7-oxabicyclo[2.2.1]heptane has a molecular weight of 392.30 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S)-5-iodo-1-methyl-4-propan-2-yl-2-(thiophen-3-ylmethoxy)-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 172571525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).