3-[(1S,2S,3S,5R)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]propanal

C26H33NO3S — CID 22821124

IUPAC3-[(1S,2S,3S,5R)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]propanal
SMILESCc1ccc(-c2ccc(CO[C@@H]3C[C@H](O)[C@@H](N4CCSCC4)[C@@H]3CCC=O)cc2)cc1
InChIInChI=1S/C26H33NO3S/c1-19-4-8-21(9-5-19)22-10-6-20(7-11-22)18-30-25-17-24(29)26(23(25)3-2-14-28)27-12-15-31-16-13-27/h4-11,14,23-26,29H,2-3,12-13,15-18H2,1H3/t23-,24+,25-,26+/m1/s1
InChIKeySTCQUPOVRYTCMW-ZJSPYRCASA-N
MW439.62 g/mol
LogP4.32
Rot. Bonds8

About 3-[(1S,2S,3S,5R)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]propanal

3-[(1S,2S,3S,5R)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]propanal (PubChem CID 22821124) has the molecular formula C26H33NO3S and a molecular weight of 439.62 g/mol. Its IUPAC name is 3-[(1S,2S,3S,5R)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]propanal.

Molecular Properties

Compound Name3-[(1S,2S,3S,5R)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]propanal
PubChem CID22821124
Molecular FormulaC26H33NO3S
Molecular Weight439.62 g/mol
Exact Mass439.22
IUPAC Name3-[(1S,2S,3S,5R)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]propanal
SMILESCc1ccc(-c2ccc(CO[C@@H]3C[C@H](O)[C@@H](N4CCSCC4)[C@@H]3CCC=O)cc2)cc1
InChIInChI=1S/C26H33NO3S/c1-19-4-8-21(9-5-19)22-10-6-20(7-11-22)18-30-25-17-24(29)26(23(25)3-2-14-28)27-12-15-31-16-13-27/h4-11,14,23-26,29H,2-3,12-13,15-18H2,1H3/t23-,24+,25-,26+/m1/s1
InChIKeySTCQUPOVRYTCMW-ZJSPYRCASA-N
XLogP4.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.62
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]propanal?
The IUPAC name of 3-[(1S,2S,3S,5R)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]propanal (CID 22821124) is 3-[(1S,2S,3S,5R)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]propanal.
What is the SMILES notation for 3-[(1S,2S,3S,5R)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]propanal?
The canonical SMILES for 3-[(1S,2S,3S,5R)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]propanal is Cc1ccc(-c2ccc(CO[C@@H]3C[C@H](O)[C@@H](N4CCSCC4)[C@@H]3CCC=O)cc2)cc1.
What is the InChIKey of 3-[(1S,2S,3S,5R)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]propanal?
The InChIKey is STCQUPOVRYTCMW-ZJSPYRCASA-N. The full InChI is InChI=1S/C26H33NO3S/c1-19-4-8-21(9-5-19)22-10-6-20(7-11-22)18-30-25-17-24(29)26(23(25)3-2-14-28)27-12-15-31-16-13-27/h4-11,14,23-26,29H,2-3,12-13,15-18H2,1H3/t23-,24+,25-,26+/m1/s1.
What are the key properties of 3-[(1S,2S,3S,5R)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]propanal?
3-[(1S,2S,3S,5R)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]propanal has a molecular weight of 439.62 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,3S,5R)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]propanal is sourced from PubChem (CID 22821124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).