methyl 7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]-2-morpholin-4-ylcyclopentyl]hept-5-enoate

C25H37NO4S — CID 54570074

IUPACmethyl 7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]-2-morpholin-4-ylcyclopentyl]hept-5-enoate
SMILESCOC(=O)CCCC=CC[C@@H]1[C@@H](N2CCOCC2)[C@H](O)C[C@@H]1SCc1ccc(C)cc1
InChIInChI=1S/C25H37NO4S/c1-19-9-11-20(12-10-19)18-31-23-17-22(27)25(26-13-15-30-16-14-26)21(23)7-5-3-4-6-8-24(28)29-2/h3,5,9-12,21-23,25,27H,4,6-8,13-18H2,1-2H3/t21-,22+,23-,25+/m0/s1
InChIKeyZWPWHAIGQMEGEF-ONTNHIFESA-N
MW447.64 g/mol
LogP3.97
Rot. Bonds10

About methyl 7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]-2-morpholin-4-ylcyclopentyl]hept-5-enoate

methyl 7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]-2-morpholin-4-ylcyclopentyl]hept-5-enoate (PubChem CID 54570074) has the molecular formula C25H37NO4S and a molecular weight of 447.64 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]-2-morpholin-4-ylcyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]-2-morpholin-4-ylcyclopentyl]hept-5-enoate
PubChem CID54570074
Molecular FormulaC25H37NO4S
Molecular Weight447.64 g/mol
Exact Mass447.24
IUPAC Namemethyl 7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]-2-morpholin-4-ylcyclopentyl]hept-5-enoate
SMILESCOC(=O)CCCC=CC[C@@H]1[C@@H](N2CCOCC2)[C@H](O)C[C@@H]1SCc1ccc(C)cc1
InChIInChI=1S/C25H37NO4S/c1-19-9-11-20(12-10-19)18-31-23-17-22(27)25(26-13-15-30-16-14-26)21(23)7-5-3-4-6-8-24(28)29-2/h3,5,9-12,21-23,25,27H,4,6-8,13-18H2,1-2H3/t21-,22+,23-,25+/m0/s1
InChIKeyZWPWHAIGQMEGEF-ONTNHIFESA-N
XLogP3.97
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.64
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]-2-morpholin-4-ylcyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]-2-morpholin-4-ylcyclopentyl]hept-5-enoate (CID 54570074) is methyl 7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]-2-morpholin-4-ylcyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]-2-morpholin-4-ylcyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]-2-morpholin-4-ylcyclopentyl]hept-5-enoate is COC(=O)CCCC=CC[C@@H]1[C@@H](N2CCOCC2)[C@H](O)C[C@@H]1SCc1ccc(C)cc1.
What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]-2-morpholin-4-ylcyclopentyl]hept-5-enoate?
The InChIKey is ZWPWHAIGQMEGEF-ONTNHIFESA-N. The full InChI is InChI=1S/C25H37NO4S/c1-19-9-11-20(12-10-19)18-31-23-17-22(27)25(26-13-15-30-16-14-26)21(23)7-5-3-4-6-8-24(28)29-2/h3,5,9-12,21-23,25,27H,4,6-8,13-18H2,1-2H3/t21-,22+,23-,25+/m0/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]-2-morpholin-4-ylcyclopentyl]hept-5-enoate?
methyl 7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]-2-morpholin-4-ylcyclopentyl]hept-5-enoate has a molecular weight of 447.64 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-methylphenyl)methylsulfanyl]-2-morpholin-4-ylcyclopentyl]hept-5-enoate is sourced from PubChem (CID 54570074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).