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

C30H39NO4S — CID 70535341

IUPAC(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-4-enoic acid
SMILESCc1ccc(-c2ccc(CO[C@H]3C[C@@H](O)[C@H](N4CCSCC4)[C@H]3CC/C=C\CCC(=O)O)cc2)cc1
InChIInChI=1S/C30H39NO4S/c1-22-8-12-24(13-9-22)25-14-10-23(11-15-25)21-35-28-20-27(32)30(31-16-18-36-19-17-31)26(28)6-4-2-3-5-7-29(33)34/h2-3,8-15,26-28,30,32H,4-7,16-21H2,1H3,(H,33,34)/b3-2-/t26-,27+,28-,30+/m0/s1
InChIKeyATHIDPMTSCVMTA-HRCFBZQBSA-N
MW509.71 g/mol
LogP5.55
Rot. Bonds11

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

(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-4-enoic acid (PubChem CID 70535341) has the molecular formula C30H39NO4S and a molecular weight of 509.71 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-4-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-4-enoic acid
PubChem CID70535341
Molecular FormulaC30H39NO4S
Molecular Weight509.71 g/mol
Exact Mass509.26
IUPAC Name(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-4-enoic acid
SMILESCc1ccc(-c2ccc(CO[C@H]3C[C@@H](O)[C@H](N4CCSCC4)[C@H]3CC/C=C\CCC(=O)O)cc2)cc1
InChIInChI=1S/C30H39NO4S/c1-22-8-12-24(13-9-22)25-14-10-23(11-15-25)21-35-28-20-27(32)30(31-16-18-36-19-17-31)26(28)6-4-2-3-5-7-29(33)34/h2-3,8-15,26-28,30,32H,4-7,16-21H2,1H3,(H,33,34)/b3-2-/t26-,27+,28-,30+/m0/s1
InChIKeyATHIDPMTSCVMTA-HRCFBZQBSA-N
XLogP5.55
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.71
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-4-enoic acid with MolForge

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Related Compounds

7-[(1R,2R,3S,5S)-3-hydroxy-5-[[4-(4-hydroxyphenyl)phenyl]methoxy]-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid
CID 70377962
7-[3-hydroxy-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
CID 56636236
(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,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
methylsulfanylmethyl (E)-7-[(2R,3S,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-4-enoate
CID 70503437
3-[(1S,2S,3S,5R)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-thiomorpholin-4-ylcyclopentyl]propanal
CID 22821126
[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
(Z)-7-[(1R,2R,3S,5S)-2-morpholin-4-yl-3-(oxan-2-yloxy)-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
CID 70374255
(Z)-7-[(1R,2S,5S)-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
CID 70374533
(E)-7-[5-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid
CID 12786406
(Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[[4-(4-phenylphenyl)phenyl]methoxy]cyclopentyl]hept-4-enoic acid
CID 12786379

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-4-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-4-enoic acid (CID 70535341) is (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-4-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-4-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-4-enoic acid is Cc1ccc(-c2ccc(CO[C@H]3C[C@@H](O)[C@H](N4CCSCC4)[C@H]3CC/C=C\CCC(=O)O)cc2)cc1.
What is the InChIKey of (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-4-enoic acid?
The InChIKey is ATHIDPMTSCVMTA-HRCFBZQBSA-N. The full InChI is InChI=1S/C30H39NO4S/c1-22-8-12-24(13-9-22)25-14-10-23(11-15-25)21-35-28-20-27(32)30(31-16-18-36-19-17-31)26(28)6-4-2-3-5-7-29(33)34/h2-3,8-15,26-28,30,32H,4-7,16-21H2,1H3,(H,33,34)/b3-2-/t26-,27+,28-,30+/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-4-enoic acid?
(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-4-enoic acid has a molecular weight of 509.71 g/mol, XLogP of 5.55, 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-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-4-enoic acid is sourced from PubChem (CID 70535341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).