(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-phenylphenyl)methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-5-enoic acid

C29H37NO4S — CID 70533285

IUPAC(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-phenylphenyl)methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](N2CCSCC2)[C@H](O)C[C@@H]1OCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H37NO4S/c31-26-20-27(34-21-22-12-14-24(15-13-22)23-8-4-3-5-9-23)25(10-6-1-2-7-11-28(32)33)29(26)30-16-18-35-19-17-30/h1,3-6,8-9,12-15,25-27,29,31H,2,7,10-11,16-21H2,(H,32,33)/b6-1-/t25-,26+,27-,29+/m0/s1
InChIKeyFKBYFNNCOOUSFQ-GWCGNUASSA-N
MW495.69 g/mol
LogP5.24
Rot. Bonds11

About (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-phenylphenyl)methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-phenylphenyl)methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-5-enoic acid (PubChem CID 70533285) has the molecular formula C29H37NO4S and a molecular weight of 495.69 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-phenylphenyl)methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-phenylphenyl)methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-5-enoic acid
PubChem CID70533285
Molecular FormulaC29H37NO4S
Molecular Weight495.69 g/mol
Exact Mass495.24
IUPAC Name(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-phenylphenyl)methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](N2CCSCC2)[C@H](O)C[C@@H]1OCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H37NO4S/c31-26-20-27(34-21-22-12-14-24(15-13-22)23-8-4-3-5-9-23)25(10-6-1-2-7-11-28(32)33)29(26)30-16-18-35-19-17-30/h1,3-6,8-9,12-15,25-27,29,31H,2,7,10-11,16-21H2,(H,32,33)/b6-1-/t25-,26+,27-,29+/m0/s1
InChIKeyFKBYFNNCOOUSFQ-GWCGNUASSA-N
XLogP5.24
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.69
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(1R,2R,3R,5S)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid
CID 12941384
(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-4-enoic acid
CID 70535341
7-[(1R,2R,3R,5S)-5-[(4-azidophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid
CID 54527128
7-[3-hydroxy-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
CID 56636236
methyl 7-[(1R,2R,3R,5S)-3-hydroxy-2-morpholin-4-yl-5-[[4-(2-phenylethyl)phenyl]methoxy]cyclopentyl]hept-5-enoate
CID 54220789
7-[(1R,2R,3R,5S)-5-[[4-(dimethylsulfamoyl)phenyl]methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid
CID 57072343
3-[(1S,2S,3S,5R)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-thiomorpholin-4-ylcyclopentyl]propanal
CID 22821126
7-[(1R,2R,3R,5S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-5-enoic acid
CID 57037315
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,3R,5S)-3-hydroxy-2-[methyl(5-phenylpentyl)amino]-5-phenylmethoxycyclopentyl]hept-5-enoic acid
CID 70510147
7-[(1R,2R,5S)-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
CID 54463478
(Z)-7-[(1R,2R,5S)-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
CID 70374535

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-phenylphenyl)methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-phenylphenyl)methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-5-enoic acid (CID 70533285) is (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-phenylphenyl)methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-phenylphenyl)methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-phenylphenyl)methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@@H]1[C@@H](N2CCSCC2)[C@H](O)C[C@@H]1OCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-phenylphenyl)methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-5-enoic acid?
The InChIKey is FKBYFNNCOOUSFQ-GWCGNUASSA-N. The full InChI is InChI=1S/C29H37NO4S/c31-26-20-27(34-21-22-12-14-24(15-13-22)23-8-4-3-5-9-23)25(10-6-1-2-7-11-28(32)33)29(26)30-16-18-35-19-17-30/h1,3-6,8-9,12-15,25-27,29,31H,2,7,10-11,16-21H2,(H,32,33)/b6-1-/t25-,26+,27-,29+/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-phenylphenyl)methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-phenylphenyl)methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-5-enoic acid has a molecular weight of 495.69 g/mol, XLogP of 5.24, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-phenylphenyl)methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70533285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).