3-[(1S,2S,3S,5R)-3-hydroxy-2-morpholin-4-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]propanal

C23H29NO4S — CID 22821111

IUPAC3-[(1S,2S,3S,5R)-3-hydroxy-2-morpholin-4-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]propanal
SMILESO=CCC[C@H]1[C@H](N2CCOCC2)[C@@H](O)C[C@H]1OCc1ccc(-c2cccs2)cc1
InChIInChI=1S/C23H29NO4S/c25-11-1-3-19-21(15-20(26)23(19)24-9-12-27-13-10-24)28-16-17-5-7-18(8-6-17)22-4-2-14-29-22/h2,4-8,11,14,19-21,23,26H,1,3,9-10,12-13,15-16H2/t19-,20+,21-,23+/m1/s1
InChIKeyNOXJSRAPSIUDDS-SRUXOGRHSA-N
MW415.56 g/mol
LogP3.36
Rot. Bonds8

About 3-[(1S,2S,3S,5R)-3-hydroxy-2-morpholin-4-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]propanal

3-[(1S,2S,3S,5R)-3-hydroxy-2-morpholin-4-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]propanal (PubChem CID 22821111) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is 3-[(1S,2S,3S,5R)-3-hydroxy-2-morpholin-4-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]propanal.

Molecular Properties

Compound Name3-[(1S,2S,3S,5R)-3-hydroxy-2-morpholin-4-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]propanal
PubChem CID22821111
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Name3-[(1S,2S,3S,5R)-3-hydroxy-2-morpholin-4-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]propanal
SMILESO=CCC[C@H]1[C@H](N2CCOCC2)[C@@H](O)C[C@H]1OCc1ccc(-c2cccs2)cc1
InChIInChI=1S/C23H29NO4S/c25-11-1-3-19-21(15-20(26)23(19)24-9-12-27-13-10-24)28-16-17-5-7-18(8-6-17)22-4-2-14-29-22/h2,4-8,11,14,19-21,23,26H,1,3,9-10,12-13,15-16H2/t19-,20+,21-,23+/m1/s1
InChIKeyNOXJSRAPSIUDDS-SRUXOGRHSA-N
XLogP3.36
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,3S,5R)-3-hydroxy-2-morpholin-4-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]propanal?
The IUPAC name of 3-[(1S,2S,3S,5R)-3-hydroxy-2-morpholin-4-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]propanal (CID 22821111) is 3-[(1S,2S,3S,5R)-3-hydroxy-2-morpholin-4-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]propanal.
What is the SMILES notation for 3-[(1S,2S,3S,5R)-3-hydroxy-2-morpholin-4-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]propanal?
The canonical SMILES for 3-[(1S,2S,3S,5R)-3-hydroxy-2-morpholin-4-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]propanal is O=CCC[C@H]1[C@H](N2CCOCC2)[C@@H](O)C[C@H]1OCc1ccc(-c2cccs2)cc1.
What is the InChIKey of 3-[(1S,2S,3S,5R)-3-hydroxy-2-morpholin-4-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]propanal?
The InChIKey is NOXJSRAPSIUDDS-SRUXOGRHSA-N. The full InChI is InChI=1S/C23H29NO4S/c25-11-1-3-19-21(15-20(26)23(19)24-9-12-27-13-10-24)28-16-17-5-7-18(8-6-17)22-4-2-14-29-22/h2,4-8,11,14,19-21,23,26H,1,3,9-10,12-13,15-16H2/t19-,20+,21-,23+/m1/s1.
What are the key properties of 3-[(1S,2S,3S,5R)-3-hydroxy-2-morpholin-4-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]propanal?
3-[(1S,2S,3S,5R)-3-hydroxy-2-morpholin-4-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]propanal has a molecular weight of 415.56 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,3S,5R)-3-hydroxy-2-morpholin-4-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]propanal is sourced from PubChem (CID 22821111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).