1-acetyloxyethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate

C33H41NO7 — CID 54364740

IUPAC1-acetyloxyethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate
SMILESCC(=O)OC(C)OC(=O)CCC=CCC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1
InChIInChI=1S/C33H41NO7/c1-24(35)40-25(2)41-32(37)13-9-4-3-8-12-29-31(22-30(36)33(29)34-18-20-38-21-19-34)39-23-26-14-16-28(17-15-26)27-10-6-5-7-11-27/h3-7,10-11,14-17,25,29,31,33H,8-9,12-13,18-23H2,1-2H3/t25?,29-,31-,33+/m0/s1
InChIKeyUOZJAIRPIAKDAH-XEBVUXAKSA-N
MW563.69 g/mol
LogP5.10
Rot. Bonds13

About 1-acetyloxyethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate

1-acetyloxyethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate (PubChem CID 54364740) has the molecular formula C33H41NO7 and a molecular weight of 563.69 g/mol. Its IUPAC name is 1-acetyloxyethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate.

Molecular Properties

Compound Name1-acetyloxyethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate
PubChem CID54364740
Molecular FormulaC33H41NO7
Molecular Weight563.69 g/mol
Exact Mass563.29
IUPAC Name1-acetyloxyethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate
SMILESCC(=O)OC(C)OC(=O)CCC=CCC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1
InChIInChI=1S/C33H41NO7/c1-24(35)40-25(2)41-32(37)13-9-4-3-8-12-29-31(22-30(36)33(29)34-18-20-38-21-19-34)39-23-26-14-16-28(17-15-26)27-10-6-5-7-11-27/h3-7,10-11,14-17,25,29,31,33H,8-9,12-13,18-23H2,1-2H3/t25?,29-,31-,33+/m0/s1
InChIKeyUOZJAIRPIAKDAH-XEBVUXAKSA-N
XLogP5.10
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.69
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

acetyloxymethyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate
CID 13150680
(Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[[4-(4-phenylphenyl)phenyl]methoxy]cyclopentyl]hept-4-enoic acid
CID 12786379
calcium bis((E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate)
CID 171042450
2-(dimethylamino)ethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate
CID 54454060
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate
CID 70486848
(Z)-7-[(1R,2R,5S)-5-[(4-benzylphenyl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid
CID 12786399
7-[(1R,2R,5S)-5-[[4-(3-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid
CID 54360855
(Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[3-(4-phenylphenyl)propoxy]cyclopentyl]hept-4-enoic acid
CID 70549533
sodium methyl-[(E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoxy]-oxophosphanium
CID 11214956
methyl 2-acetyloxy-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-ynoate
CID 22824510
(Z)-7-[(1R,2S,5S)-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
CID 70374533
7-[(1R,2R,5S)-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
CID 54463478

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxyethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate?
The IUPAC name of 1-acetyloxyethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate (CID 54364740) is 1-acetyloxyethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate.
What is the SMILES notation for 1-acetyloxyethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate?
The canonical SMILES for 1-acetyloxyethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate is CC(=O)OC(C)OC(=O)CCC=CCC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1.
What is the InChIKey of 1-acetyloxyethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate?
The InChIKey is UOZJAIRPIAKDAH-XEBVUXAKSA-N. The full InChI is InChI=1S/C33H41NO7/c1-24(35)40-25(2)41-32(37)13-9-4-3-8-12-29-31(22-30(36)33(29)34-18-20-38-21-19-34)39-23-26-14-16-28(17-15-26)27-10-6-5-7-11-27/h3-7,10-11,14-17,25,29,31,33H,8-9,12-13,18-23H2,1-2H3/t25?,29-,31-,33+/m0/s1.
What are the key properties of 1-acetyloxyethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate?
1-acetyloxyethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate has a molecular weight of 563.69 g/mol, XLogP of 5.10, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxyethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate is sourced from PubChem (CID 54364740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).