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

C19H27FO4S — CID 89030775

IUPAC5-[3-[(1R,2S,3R,5R)-5-fluoro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(CCC[C@@H]2[C@@H](CO)[C@H](OC3CCCCO3)C[C@H]2F)s1
InChIInChI=1S/C19H27FO4S/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
InChIKeyGBTPLBLRCIDFFM-XTHKVDEBSA-N
MW370.49 g/mol
LogP3.76
Rot. Bonds8

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

5-[3-[(1R,2S,3R,5R)-5-fluoro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carbaldehyde (PubChem CID 89030775) has the molecular formula C19H27FO4S and a molecular weight of 370.49 g/mol. Its IUPAC name is 5-[3-[(1R,2S,3R,5R)-5-fluoro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[3-[(1R,2S,3R,5R)-5-fluoro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carbaldehyde
PubChem CID89030775
Molecular FormulaC19H27FO4S
Molecular Weight370.49 g/mol
Exact Mass370.16
IUPAC Name5-[3-[(1R,2S,3R,5R)-5-fluoro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(CCC[C@@H]2[C@@H](CO)[C@H](OC3CCCCO3)C[C@H]2F)s1
InChIInChI=1S/C19H27FO4S/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
InChIKeyGBTPLBLRCIDFFM-XTHKVDEBSA-N
XLogP3.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[3-[(1R,2S,3R,5R)-5-fluoro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate
CID 59468128
5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]propyl]thiophene-2-carbaldehyde
CID 89030773
methyl 5-[3-[(2S,3R,5R)-5-fluoro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate
CID 143884188
2-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetaldehyde
CID 88796166
2-[(2S,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(1S)-1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetaldehyde
CID 88800893
(1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-3-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentane-1-carbonitrile
CID 88895825
5-[3-[(1R,2S,3R,5R)-2-(hydroxymethyl)-5-iodo-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carbaldehyde
CID 88926905
5-[3-[(4R,5S)-5-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopenten-1-yl]propyl]thiophene-2-carbaldehyde
CID 89030772
5-[3-[(1R,2S,3R,5S)-5-hydroxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carbaldehyde
CID 89030774

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R,2S,3R,5R)-5-fluoro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[3-[(1R,2S,3R,5R)-5-fluoro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carbaldehyde (CID 89030775) is 5-[3-[(1R,2S,3R,5R)-5-fluoro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[3-[(1R,2S,3R,5R)-5-fluoro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[3-[(1R,2S,3R,5R)-5-fluoro-2-(hydroxymethyl)-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]2F)s1.
What is the InChIKey of 5-[3-[(1R,2S,3R,5R)-5-fluoro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carbaldehyde?
The InChIKey is GBTPLBLRCIDFFM-XTHKVDEBSA-N. The full InChI is InChI=1S/C19H27FO4S/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)-5-fluoro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carbaldehyde?
5-[3-[(1R,2S,3R,5R)-5-fluoro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carbaldehyde has a molecular weight of 370.49 g/mol, XLogP of 3.76, 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)-5-fluoro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 89030775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).