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

C30H39NO5 — CID 12941384

IUPAC(Z)-7-[(1R,2R,3R,5S)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](N2CCOCC2)[C@H](O)C[C@@H]1OCc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C30H39NO5/c32-27-21-28(36-22-25-14-12-24(13-15-25)20-23-8-4-3-5-9-23)26(10-6-1-2-7-11-29(33)34)30(27)31-16-18-35-19-17-31/h1,3-6,8-9,12-15,26-28,30,32H,2,7,10-11,16-22H2,(H,33,34)/b6-1-/t26-,27+,28-,30+/m0/s1
InChIKeyZWPKQVPFAJLTIB-DKTSBBFVSA-N
MW493.64 g/mol
LogP4.45
Rot. Bonds12

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

(Z)-7-[(1R,2R,3R,5S)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid (PubChem CID 12941384) has the molecular formula C30H39NO5 and a molecular weight of 493.64 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5S)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,5S)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid
PubChem CID12941384
Molecular FormulaC30H39NO5
Molecular Weight493.64 g/mol
Exact Mass493.28
IUPAC Name(Z)-7-[(1R,2R,3R,5S)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](N2CCOCC2)[C@H](O)C[C@@H]1OCc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C30H39NO5/c32-27-21-28(36-22-25-14-12-24(13-15-25)20-23-8-4-3-5-9-23)26(10-6-1-2-7-11-29(33)34)30(27)31-16-18-35-19-17-31/h1,3-6,8-9,12-15,26-28,30,32H,2,7,10-11,16-22H2,(H,33,34)/b6-1-/t26-,27+,28-,30+/m0/s1
InChIKeyZWPKQVPFAJLTIB-DKTSBBFVSA-N
XLogP4.45
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.64
LogP ≤ 54.45
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

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
(Z)-7-[(1S,2S,5R)-5-[(4-benzylphenyl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
CID 70514724
(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-phenylphenyl)methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-5-enoic acid
CID 70533285
7-[3-hydroxy-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
CID 56636236
7-[(1R,2R,3R,5S)-5-[(4-azidophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid
CID 54527128
(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-morpholin-4-ylcyclopentyl]hept-4-enoic acid
CID 70548536
(Z)-7-[(1S,2S,5R)-5-[(4-benzylthiophen-2-yl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
CID 70513558
(Z)-7-[(1R,2R,5S)-5-[(4-benzylphenyl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid
CID 12786399
(Z)-7-[(1R,2R,5S)-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
CID 70374535
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-chlorophenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
CID 70513681

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,5S)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R,5S)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid (CID 12941384) is (Z)-7-[(1R,2R,3R,5S)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R,5S)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R,5S)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@@H]1[C@@H](N2CCOCC2)[C@H](O)C[C@@H]1OCc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of (Z)-7-[(1R,2R,3R,5S)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid?
The InChIKey is ZWPKQVPFAJLTIB-DKTSBBFVSA-N. The full InChI is InChI=1S/C30H39NO5/c32-27-21-28(36-22-25-14-12-24(13-15-25)20-23-8-4-3-5-9-23)26(10-6-1-2-7-11-29(33)34)30(27)31-16-18-35-19-17-31/h1,3-6,8-9,12-15,26-28,30,32H,2,7,10-11,16-22H2,(H,33,34)/b6-1-/t26-,27+,28-,30+/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,3R,5S)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R,5S)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid has a molecular weight of 493.64 g/mol, XLogP of 4.45, 12 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)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 12941384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).