7-[(1R,2R,5S)-5-[[4-(3-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid

C30H37NO6 — CID 54360855

IUPAC7-[(1R,2R,5S)-5-[[4-(3-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid
SMILESCOc1cccc(-c2ccc(CO[C@H]3CC(=O)[C@H](N4CCOCC4)[C@H]3CCC=CCCC(=O)O)cc2)c1
InChIInChI=1S/C30H37NO6/c1-35-25-8-6-7-24(19-25)23-13-11-22(12-14-23)21-37-28-20-27(32)30(31-15-17-36-18-16-31)26(28)9-4-2-3-5-10-29(33)34/h2-3,6-8,11-14,19,26,28,30H,4-5,9-10,15-18,20-21H2,1H3,(H,33,34)/t26-,28-,30+/m0/s1
InChIKeyUMJPXNWTUYOKIH-BTIIJPOSSA-N
MW507.63 g/mol
LogP4.74
Rot. Bonds12

About 7-[(1R,2R,5S)-5-[[4-(3-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid

7-[(1R,2R,5S)-5-[[4-(3-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid (PubChem CID 54360855) has the molecular formula C30H37NO6 and a molecular weight of 507.63 g/mol. Its IUPAC name is 7-[(1R,2R,5S)-5-[[4-(3-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,5S)-5-[[4-(3-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid
PubChem CID54360855
Molecular FormulaC30H37NO6
Molecular Weight507.63 g/mol
Exact Mass507.26
IUPAC Name7-[(1R,2R,5S)-5-[[4-(3-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid
SMILESCOc1cccc(-c2ccc(CO[C@H]3CC(=O)[C@H](N4CCOCC4)[C@H]3CCC=CCCC(=O)O)cc2)c1
InChIInChI=1S/C30H37NO6/c1-35-25-8-6-7-24(19-25)23-13-11-22(12-14-23)21-37-28-20-27(32)30(31-15-17-36-18-16-31)26(28)9-4-2-3-5-10-29(33)34/h2-3,6-8,11-14,19,26,28,30H,4-5,9-10,15-18,20-21H2,1H3,(H,33,34)/t26-,28-,30+/m0/s1
InChIKeyUMJPXNWTUYOKIH-BTIIJPOSSA-N
XLogP4.74
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,5S)-5-[[4-(3-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid?
The IUPAC name of 7-[(1R,2R,5S)-5-[[4-(3-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid (CID 54360855) is 7-[(1R,2R,5S)-5-[[4-(3-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid.
What is the SMILES notation for 7-[(1R,2R,5S)-5-[[4-(3-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid?
The canonical SMILES for 7-[(1R,2R,5S)-5-[[4-(3-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid is COc1cccc(-c2ccc(CO[C@H]3CC(=O)[C@H](N4CCOCC4)[C@H]3CCC=CCCC(=O)O)cc2)c1.
What is the InChIKey of 7-[(1R,2R,5S)-5-[[4-(3-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid?
The InChIKey is UMJPXNWTUYOKIH-BTIIJPOSSA-N. The full InChI is InChI=1S/C30H37NO6/c1-35-25-8-6-7-24(19-25)23-13-11-22(12-14-23)21-37-28-20-27(32)30(31-15-17-36-18-16-31)26(28)9-4-2-3-5-10-29(33)34/h2-3,6-8,11-14,19,26,28,30H,4-5,9-10,15-18,20-21H2,1H3,(H,33,34)/t26-,28-,30+/m0/s1.
What are the key properties of 7-[(1R,2R,5S)-5-[[4-(3-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid?
7-[(1R,2R,5S)-5-[[4-(3-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid has a molecular weight of 507.63 g/mol, XLogP of 4.74, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,5S)-5-[[4-(3-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid is sourced from PubChem (CID 54360855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).