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

C31H39NO5S — CID 88739643

IUPACS-(methoxymethyl) (Z)-7-[(1R,2S)-2-morpholin-4-yl-3-oxo-4-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enethioate
SMILESCOCSC(=O)CC/C=C\CC[C@@H]1CC(OCc2ccc(-c3ccccc3)cc2)C(=O)[C@H]1N1CCOCC1
InChIInChI=1S/C31H39NO5S/c1-35-23-38-29(33)12-8-3-2-5-11-27-21-28(31(34)30(27)32-17-19-36-20-18-32)37-22-24-13-15-26(16-14-24)25-9-6-4-7-10-25/h2-4,6-7,9-10,13-16,27-28,30H,5,8,11-12,17-23H2,1H3/b3-2-/t27-,28?,30+/m1/s1
InChIKeyCMGQBHBYQFXVEU-CTCZGOBBSA-N
MW537.72 g/mol
LogP5.51
Rot. Bonds13

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

S-(methoxymethyl) (Z)-7-[(1R,2S)-2-morpholin-4-yl-3-oxo-4-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enethioate (PubChem CID 88739643) has the molecular formula C31H39NO5S and a molecular weight of 537.72 g/mol. Its IUPAC name is S-(methoxymethyl) (Z)-7-[(1R,2S)-2-morpholin-4-yl-3-oxo-4-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enethioate.

Molecular Properties

Compound NameS-(methoxymethyl) (Z)-7-[(1R,2S)-2-morpholin-4-yl-3-oxo-4-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enethioate
PubChem CID88739643
Molecular FormulaC31H39NO5S
Molecular Weight537.72 g/mol
Exact Mass537.25
IUPAC NameS-(methoxymethyl) (Z)-7-[(1R,2S)-2-morpholin-4-yl-3-oxo-4-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enethioate
SMILESCOCSC(=O)CC/C=C\CC[C@@H]1CC(OCc2ccc(-c3ccccc3)cc2)C(=O)[C@H]1N1CCOCC1
InChIInChI=1S/C31H39NO5S/c1-35-23-38-29(33)12-8-3-2-5-11-27-21-28(31(34)30(27)32-17-19-36-20-18-32)37-22-24-13-15-26(16-14-24)25-9-6-4-7-10-25/h2-4,6-7,9-10,13-16,27-28,30H,5,8,11-12,17-23H2,1H3/b3-2-/t27-,28?,30+/m1/s1
InChIKeyCMGQBHBYQFXVEU-CTCZGOBBSA-N
XLogP5.51
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.72
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(methoxymethyl) (Z)-7-[(1R,2S)-2-morpholin-4-yl-3-oxo-4-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enethioate?
The IUPAC name of S-(methoxymethyl) (Z)-7-[(1R,2S)-2-morpholin-4-yl-3-oxo-4-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enethioate (CID 88739643) is S-(methoxymethyl) (Z)-7-[(1R,2S)-2-morpholin-4-yl-3-oxo-4-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enethioate.
What is the SMILES notation for S-(methoxymethyl) (Z)-7-[(1R,2S)-2-morpholin-4-yl-3-oxo-4-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enethioate?
The canonical SMILES for S-(methoxymethyl) (Z)-7-[(1R,2S)-2-morpholin-4-yl-3-oxo-4-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enethioate is COCSC(=O)CC/C=C\CC[C@@H]1CC(OCc2ccc(-c3ccccc3)cc2)C(=O)[C@H]1N1CCOCC1.
What is the InChIKey of S-(methoxymethyl) (Z)-7-[(1R,2S)-2-morpholin-4-yl-3-oxo-4-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enethioate?
The InChIKey is CMGQBHBYQFXVEU-CTCZGOBBSA-N. The full InChI is InChI=1S/C31H39NO5S/c1-35-23-38-29(33)12-8-3-2-5-11-27-21-28(31(34)30(27)32-17-19-36-20-18-32)37-22-24-13-15-26(16-14-24)25-9-6-4-7-10-25/h2-4,6-7,9-10,13-16,27-28,30H,5,8,11-12,17-23H2,1H3/b3-2-/t27-,28?,30+/m1/s1.
What are the key properties of S-(methoxymethyl) (Z)-7-[(1R,2S)-2-morpholin-4-yl-3-oxo-4-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enethioate?
S-(methoxymethyl) (Z)-7-[(1R,2S)-2-morpholin-4-yl-3-oxo-4-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enethioate has a molecular weight of 537.72 g/mol, XLogP of 5.51, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-(methoxymethyl) (Z)-7-[(1R,2S)-2-morpholin-4-yl-3-oxo-4-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enethioate is sourced from PubChem (CID 88739643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).