5-[3-[(1R,2S,3R,5R)-2-(hydroxymethyl)-5-iodo-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carbaldehyde

C19H27IO4S — CID 88926905

IUPAC5-[3-[(1R,2S,3R,5R)-2-(hydroxymethyl)-5-iodo-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(CCC[C@@H]2[C@@H](CO)[C@H](OC3CCCCO3)C[C@H]2I)s1
InChIInChI=1S/C19H27IO4S/c20-17-10-18(24-19-6-1-2-9-23-19)16(12-22)15(17)5-3-4-13-7-8-14(11-21)25-13/h7-8,11,15-19,22H,1-6,9-10,12H2/t15-,16-,17-,18-,19?/m1/s1
InChIKeyQWFTUBXSHZXZMA-XTHKVDEBSA-N
MW478.39 g/mol
LogP4.23
Rot. Bonds8

About 5-[3-[(1R,2S,3R,5R)-2-(hydroxymethyl)-5-iodo-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carbaldehyde

5-[3-[(1R,2S,3R,5R)-2-(hydroxymethyl)-5-iodo-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carbaldehyde (PubChem CID 88926905) has the molecular formula C19H27IO4S and a molecular weight of 478.39 g/mol. Its IUPAC name is 5-[3-[(1R,2S,3R,5R)-2-(hydroxymethyl)-5-iodo-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[3-[(1R,2S,3R,5R)-2-(hydroxymethyl)-5-iodo-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carbaldehyde
PubChem CID88926905
Molecular FormulaC19H27IO4S
Molecular Weight478.39 g/mol
Exact Mass478.07
IUPAC Name5-[3-[(1R,2S,3R,5R)-2-(hydroxymethyl)-5-iodo-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(CCC[C@@H]2[C@@H](CO)[C@H](OC3CCCCO3)C[C@H]2I)s1
InChIInChI=1S/C19H27IO4S/c20-17-10-18(24-19-6-1-2-9-23-19)16(12-22)15(17)5-3-4-13-7-8-14(11-21)25-13/h7-8,11,15-19,22H,1-6,9-10,12H2/t15-,16-,17-,18-,19?/m1/s1
InChIKeyQWFTUBXSHZXZMA-XTHKVDEBSA-N
XLogP4.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 5-[3-[(1R,2S,3R,5R)-2-(hydroxymethyl)-5-iodo-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[3-[(1R,2S,3R,5R)-2-(hydroxymethyl)-5-iodo-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carbaldehyde (CID 88926905) is 5-[3-[(1R,2S,3R,5R)-2-(hydroxymethyl)-5-iodo-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[3-[(1R,2S,3R,5R)-2-(hydroxymethyl)-5-iodo-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[3-[(1R,2S,3R,5R)-2-(hydroxymethyl)-5-iodo-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carbaldehyde is O=Cc1ccc(CCC[C@@H]2[C@@H](CO)[C@H](OC3CCCCO3)C[C@H]2I)s1.
What is the InChIKey of 5-[3-[(1R,2S,3R,5R)-2-(hydroxymethyl)-5-iodo-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carbaldehyde?
The InChIKey is QWFTUBXSHZXZMA-XTHKVDEBSA-N. The full InChI is InChI=1S/C19H27IO4S/c20-17-10-18(24-19-6-1-2-9-23-19)16(12-22)15(17)5-3-4-13-7-8-14(11-21)25-13/h7-8,11,15-19,22H,1-6,9-10,12H2/t15-,16-,17-,18-,19?/m1/s1.
What are the key properties of 5-[3-[(1R,2S,3R,5R)-2-(hydroxymethyl)-5-iodo-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carbaldehyde?
5-[3-[(1R,2S,3R,5R)-2-(hydroxymethyl)-5-iodo-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carbaldehyde has a molecular weight of 478.39 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,2S,3R,5R)-2-(hydroxymethyl)-5-iodo-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 88926905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).