(1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-3-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentane-1-carbonitrile

C20H27NO4S — CID 88895825

IUPAC(1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-3-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentane-1-carbonitrile
SMILESN#C[C@@H]1C[C@@H](OC2CCCCO2)[C@H](CO)[C@H]1CCCc1ccc(C=O)s1
InChIInChI=1S/C20H27NO4S/c21-11-14-10-19(25-20-6-1-2-9-24-20)18(13-23)17(14)5-3-4-15-7-8-16(12-22)26-15/h7-8,12,14,17-20,23H,1-6,9-10,13H2/t14-,17-,18+,19+,20?/m0/s1
InChIKeyASUODVCRGCHDSC-VWHCCKHFSA-N
MW377.51 g/mol
LogP3.56
Rot. Bonds8

About (1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-3-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentane-1-carbonitrile

(1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-3-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentane-1-carbonitrile (PubChem CID 88895825) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is (1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-3-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-3-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentane-1-carbonitrile
PubChem CID88895825
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC Name(1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-3-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentane-1-carbonitrile
SMILESN#C[C@@H]1C[C@@H](OC2CCCCO2)[C@H](CO)[C@H]1CCCc1ccc(C=O)s1
InChIInChI=1S/C20H27NO4S/c21-11-14-10-19(25-20-6-1-2-9-24-20)18(13-23)17(14)5-3-4-15-7-8-16(12-22)26-15/h7-8,12,14,17-20,23H,1-6,9-10,13H2/t14-,17-,18+,19+,20?/m0/s1
InChIKeyASUODVCRGCHDSC-VWHCCKHFSA-N
XLogP3.56
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoic acid
CID 22807252
methyl 5-[3-[(1R,2S,3S,5R)-5-chloro-2-(methylsulfonyloxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate
CID 146027088
7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-5-(oxan-2-yloxy)-3-phenylmethoxycyclopentyl]heptanoic acid
CID 121447711
[(1S,2S)-2-[(2R)-oxan-2-yl]oxycyclopentyl]methanol
CID 98113125
methyl 5-[3-[(1R,3R)-5-chloro-2-[(E)-3-hydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate
CID 89187627
(3aR,5R,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 73357579
(3aR,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67875628
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-[(1S,2S,3S,5R)-2-[4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid
CID 70610322
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 11729034
5-[3-[(1R,2S,3R,5R)-5-fluoro-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carbaldehyde
CID 88970430
5-[3-[(1S,2S,3R,5R)-5-cyano-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 24969104

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-3-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentane-1-carbonitrile?
The IUPAC name of (1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-3-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentane-1-carbonitrile (CID 88895825) is (1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-3-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentane-1-carbonitrile.
What is the SMILES notation for (1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-3-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentane-1-carbonitrile?
The canonical SMILES for (1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-3-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentane-1-carbonitrile is N#C[C@@H]1C[C@@H](OC2CCCCO2)[C@H](CO)[C@H]1CCCc1ccc(C=O)s1.
What is the InChIKey of (1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-3-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentane-1-carbonitrile?
The InChIKey is ASUODVCRGCHDSC-VWHCCKHFSA-N. The full InChI is InChI=1S/C20H27NO4S/c21-11-14-10-19(25-20-6-1-2-9-24-20)18(13-23)17(14)5-3-4-15-7-8-16(12-22)26-15/h7-8,12,14,17-20,23H,1-6,9-10,13H2/t14-,17-,18+,19+,20?/m0/s1.
What are the key properties of (1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-3-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentane-1-carbonitrile?
(1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-3-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentane-1-carbonitrile has a molecular weight of 377.51 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-2-[3-(5-formylthiophen-2-yl)propyl]-3-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentane-1-carbonitrile is sourced from PubChem (CID 88895825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).