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

C32H39NO7 — CID 13150680

IUPACacetyloxymethyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate
SMILESCC(=O)OCOC(=O)CC/C=C\CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1
InChIInChI=1S/C32H39NO7/c1-24(34)39-23-40-31(36)12-8-3-2-7-11-28-30(21-29(35)32(28)33-17-19-37-20-18-33)38-22-25-13-15-27(16-14-25)26-9-5-4-6-10-26/h2-6,9-10,13-16,28,30,32H,7-8,11-12,17-23H2,1H3/b3-2-/t28-,30-,32+/m0/s1
InChIKeyKWVKFDJYUJCEKK-RNWVWXSOSA-N
MW549.66 g/mol
LogP4.71
Rot. Bonds13

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

acetyloxymethyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate (PubChem CID 13150680) has the molecular formula C32H39NO7 and a molecular weight of 549.66 g/mol. Its IUPAC name is acetyloxymethyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate.

Molecular Properties

Compound Nameacetyloxymethyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate
PubChem CID13150680
Molecular FormulaC32H39NO7
Molecular Weight549.66 g/mol
Exact Mass549.27
IUPAC Nameacetyloxymethyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate
SMILESCC(=O)OCOC(=O)CC/C=C\CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1
InChIInChI=1S/C32H39NO7/c1-24(34)39-23-40-31(36)12-8-3-2-7-11-28-30(21-29(35)32(28)33-17-19-37-20-18-33)38-22-25-13-15-27(16-14-25)26-9-5-4-6-10-26/h2-6,9-10,13-16,28,30,32H,7-8,11-12,17-23H2,1H3/b3-2-/t28-,30-,32+/m0/s1
InChIKeyKWVKFDJYUJCEKK-RNWVWXSOSA-N
XLogP4.71
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.66
LogP ≤ 54.71
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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Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate?
The IUPAC name of acetyloxymethyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate (CID 13150680) is acetyloxymethyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate.
What is the SMILES notation for acetyloxymethyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate?
The canonical SMILES for acetyloxymethyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate is CC(=O)OCOC(=O)CC/C=C\CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1.
What is the InChIKey of acetyloxymethyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate?
The InChIKey is KWVKFDJYUJCEKK-RNWVWXSOSA-N. The full InChI is InChI=1S/C32H39NO7/c1-24(34)39-23-40-31(36)12-8-3-2-7-11-28-30(21-29(35)32(28)33-17-19-37-20-18-33)38-22-25-13-15-27(16-14-25)26-9-5-4-6-10-26/h2-6,9-10,13-16,28,30,32H,7-8,11-12,17-23H2,1H3/b3-2-/t28-,30-,32+/m0/s1.
What are the key properties of acetyloxymethyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate?
acetyloxymethyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate has a molecular weight of 549.66 g/mol, XLogP of 4.71, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate is sourced from PubChem (CID 13150680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).