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

C26H33NO3S — CID 22821126

IUPAC3-[(1S,2S,3S,5R)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-thiomorpholin-4-ylcyclopentyl]propanal
SMILESO=CCC[C@H]1[C@H](N2CCSCC2)[C@@H](O)C[C@H]1OCc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C26H33NO3S/c28-14-4-7-23-25(18-24(29)26(23)27-12-15-31-16-13-27)30-19-22-10-8-21(9-11-22)17-20-5-2-1-3-6-20/h1-3,5-6,8-11,14,23-26,29H,4,7,12-13,15-19H2/t23-,24+,25-,26+/m1/s1
InChIKeyTWTFWIONGLEVEM-ZJSPYRCASA-N
MW439.62 g/mol
LogP3.94
Rot. Bonds9

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

3-[(1S,2S,3S,5R)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-thiomorpholin-4-ylcyclopentyl]propanal (PubChem CID 22821126) has the molecular formula C26H33NO3S and a molecular weight of 439.62 g/mol. Its IUPAC name is 3-[(1S,2S,3S,5R)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-thiomorpholin-4-ylcyclopentyl]propanal.

Molecular Properties

Compound Name3-[(1S,2S,3S,5R)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-thiomorpholin-4-ylcyclopentyl]propanal
PubChem CID22821126
Molecular FormulaC26H33NO3S
Molecular Weight439.62 g/mol
Exact Mass439.22
IUPAC Name3-[(1S,2S,3S,5R)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-thiomorpholin-4-ylcyclopentyl]propanal
SMILESO=CCC[C@H]1[C@H](N2CCSCC2)[C@@H](O)C[C@H]1OCc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C26H33NO3S/c28-14-4-7-23-25(18-24(29)26(23)27-12-15-31-16-13-27)30-19-22-10-8-21(9-11-22)17-20-5-2-1-3-6-20/h1-3,5-6,8-11,14,23-26,29H,4,7,12-13,15-19H2/t23-,24+,25-,26+/m1/s1
InChIKeyTWTFWIONGLEVEM-ZJSPYRCASA-N
XLogP3.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.62
LogP ≤ 53.94
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

(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-4-enoic acid
CID 70535341
(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-phenylphenyl)methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-5-enoic acid
CID 70533285
(Z)-7-[(1R,2R,3R,5S)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid
CID 12941384
7-[3-hydroxy-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
CID 56636236
7-[(1R,2R,3S,5S)-3-hydroxy-5-[[4-(4-hydroxyphenyl)phenyl]methoxy]-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid
CID 70377962
(Z)-7-[(1R,2R,3S,5S)-5-[(4-boronophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid
CID 70374496
(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-morpholin-4-ylcyclopentyl]hept-4-enoic acid
CID 70548536
[2-(dimethylamino)-2-oxoethyl] (Z)-7-[(1R,2R,3S,5S)-3-hydroxy-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate
CID 70486903
2-[5-hydroxy-2-(hydroxymethyl)-3-phenylmethoxycyclopentyl]acetic acid
CID 21496336
methyl 7-[(1R,2R,3R,5S)-3-hydroxy-2-morpholin-4-yl-5-[[4-(2-phenylethyl)phenyl]methoxy]cyclopentyl]hept-5-enoate
CID 54220789
methylsulfanylmethyl (E)-7-[(2R,3S,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-4-enoate
CID 70503437
(Z)-7-[(1R,2R,5S)-5-[(4-benzylphenyl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid
CID 12786399

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,3S,5R)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-thiomorpholin-4-ylcyclopentyl]propanal?
The IUPAC name of 3-[(1S,2S,3S,5R)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-thiomorpholin-4-ylcyclopentyl]propanal (CID 22821126) is 3-[(1S,2S,3S,5R)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-thiomorpholin-4-ylcyclopentyl]propanal.
What is the SMILES notation for 3-[(1S,2S,3S,5R)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-thiomorpholin-4-ylcyclopentyl]propanal?
The canonical SMILES for 3-[(1S,2S,3S,5R)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-thiomorpholin-4-ylcyclopentyl]propanal is O=CCC[C@H]1[C@H](N2CCSCC2)[C@@H](O)C[C@H]1OCc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 3-[(1S,2S,3S,5R)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-thiomorpholin-4-ylcyclopentyl]propanal?
The InChIKey is TWTFWIONGLEVEM-ZJSPYRCASA-N. The full InChI is InChI=1S/C26H33NO3S/c28-14-4-7-23-25(18-24(29)26(23)27-12-15-31-16-13-27)30-19-22-10-8-21(9-11-22)17-20-5-2-1-3-6-20/h1-3,5-6,8-11,14,23-26,29H,4,7,12-13,15-19H2/t23-,24+,25-,26+/m1/s1.
What are the key properties of 3-[(1S,2S,3S,5R)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-thiomorpholin-4-ylcyclopentyl]propanal?
3-[(1S,2S,3S,5R)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-thiomorpholin-4-ylcyclopentyl]propanal has a molecular weight of 439.62 g/mol, XLogP of 3.94, 9 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)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-thiomorpholin-4-ylcyclopentyl]propanal is sourced from PubChem (CID 22821126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).