About [4-[3-[(1S,2S)-2-[3-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]sulfanylpropylsulfanylcarbonyl]cyclohexanecarbonyl]sulfanylpropylsulfanylcarbonyl]phenoxy]carbonyloxymethyl 2-fluoroprop-2-enoate
[4-[3-[(1S,2S)-2-[3-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]sulfanylpropylsulfanylcarbonyl]cyclohexanecarbonyl]sulfanylpropylsulfanylcarbonyl]phenoxy]carbonyloxymethyl 2-fluoroprop-2-enoate (PubChem CID 59181073) has the molecular formula C38H38F2O14S4
and a molecular weight of 884.97 g/mol. Its IUPAC name is [4-[3-[(1S,2S)-2-[3-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]sulfanylpropylsulfanylcarbonyl]cyclohexanecarbonyl]sulfanylpropylsulfanylcarbonyl]phenoxy]carbonyloxymethyl 2-fluoroprop-2-enoate.
Molecular Properties
| Compound Name | [4-[3-[(1S,2S)-2-[3-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]sulfanylpropylsulfanylcarbonyl]cyclohexanecarbonyl]sulfanylpropylsulfanylcarbonyl]phenoxy]carbonyloxymethyl 2-fluoroprop-2-enoate |
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| PubChem CID | 59181073 |
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| Molecular Formula | C38H38F2O14S4 |
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| Molecular Weight | 884.97 g/mol |
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| Exact Mass | 884.11 |
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| IUPAC Name | [4-[3-[(1S,2S)-2-[3-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]sulfanylpropylsulfanylcarbonyl]cyclohexanecarbonyl]sulfanylpropylsulfanylcarbonyl]phenoxy]carbonyloxymethyl 2-fluoroprop-2-enoate |
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| SMILES | C=C(F)C(=O)OCOC(=O)Oc1ccc(C(=O)SCCCSC(=O)[C@H]2CCCC[C@@H]2C(=O)SCCCSC(=O)c2ccc(OC(=O)OCOC(=O)C(=C)F)cc2)cc1 |
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| InChI | InChI=1S/C38H38F2O14S4/c1-23(39)31(41)49-21-51-37(47)53-27-13-9-25(10-14-27)33(43)55-17-5-19-57-35(45)29-7-3-4-8-30(29)36(46)58-20-6-18-56-34(44)26-11-15-28(16-12-26)54-38(48)52-22-50-32(42)24(2)40/h9-16,29-30H,1-8,17-22H2/t29-,30-/m0/s1 |
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| InChIKey | UZKSKXHPKIKOEK-KYJUHHDHSA-N |
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| XLogP | 8.24 |
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| TPSA | 191.94 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 18 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 884.97 |
| LogP ≤ 5 | 8.24 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
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Analyze [4-[3-[(1S,2S)-2-[3-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]sulfanylpropylsulfanylcarbonyl]cyclohexanecarbonyl]sulfanylpropylsulfanylcarbonyl]phenoxy]carbonyloxymethyl 2-fluoroprop-2-enoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[3-[(1S,2S)-2-[3-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]sulfanylpropylsulfanylcarbonyl]cyclohexanecarbonyl]sulfanylpropylsulfanylcarbonyl]phenoxy]carbonyloxymethyl 2-fluoroprop-2-enoate?
The IUPAC name of [4-[3-[(1S,2S)-2-[3-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]sulfanylpropylsulfanylcarbonyl]cyclohexanecarbonyl]sulfanylpropylsulfanylcarbonyl]phenoxy]carbonyloxymethyl 2-fluoroprop-2-enoate (CID 59181073) is [4-[3-[(1S,2S)-2-[3-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]sulfanylpropylsulfanylcarbonyl]cyclohexanecarbonyl]sulfanylpropylsulfanylcarbonyl]phenoxy]carbonyloxymethyl 2-fluoroprop-2-enoate.
What is the SMILES notation for [4-[3-[(1S,2S)-2-[3-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]sulfanylpropylsulfanylcarbonyl]cyclohexanecarbonyl]sulfanylpropylsulfanylcarbonyl]phenoxy]carbonyloxymethyl 2-fluoroprop-2-enoate?
The canonical SMILES for [4-[3-[(1S,2S)-2-[3-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]sulfanylpropylsulfanylcarbonyl]cyclohexanecarbonyl]sulfanylpropylsulfanylcarbonyl]phenoxy]carbonyloxymethyl 2-fluoroprop-2-enoate is C=C(F)C(=O)OCOC(=O)Oc1ccc(C(=O)SCCCSC(=O)[C@H]2CCCC[C@@H]2C(=O)SCCCSC(=O)c2ccc(OC(=O)OCOC(=O)C(=C)F)cc2)cc1.
What is the InChIKey of [4-[3-[(1S,2S)-2-[3-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]sulfanylpropylsulfanylcarbonyl]cyclohexanecarbonyl]sulfanylpropylsulfanylcarbonyl]phenoxy]carbonyloxymethyl 2-fluoroprop-2-enoate?
The InChIKey is UZKSKXHPKIKOEK-KYJUHHDHSA-N. The full InChI is InChI=1S/C38H38F2O14S4/c1-23(39)31(41)49-21-51-37(47)53-27-13-9-25(10-14-27)33(43)55-17-5-19-57-35(45)29-7-3-4-8-30(29)36(46)58-20-6-18-56-34(44)26-11-15-28(16-12-26)54-38(48)52-22-50-32(42)24(2)40/h9-16,29-30H,1-8,17-22H2/t29-,30-/m0/s1.
What are the key properties of [4-[3-[(1S,2S)-2-[3-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]sulfanylpropylsulfanylcarbonyl]cyclohexanecarbonyl]sulfanylpropylsulfanylcarbonyl]phenoxy]carbonyloxymethyl 2-fluoroprop-2-enoate?
[4-[3-[(1S,2S)-2-[3-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]sulfanylpropylsulfanylcarbonyl]cyclohexanecarbonyl]sulfanylpropylsulfanylcarbonyl]phenoxy]carbonyloxymethyl 2-fluoroprop-2-enoate has a molecular weight of 884.97 g/mol, XLogP of 8.24, 20 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(1S,2S)-2-[3-[4-(2-fluoroprop-2-enoyloxymethoxycarbonyloxy)benzoyl]sulfanylpropylsulfanylcarbonyl]cyclohexanecarbonyl]sulfanylpropylsulfanylcarbonyl]phenoxy]carbonyloxymethyl 2-fluoroprop-2-enoate is sourced from PubChem (CID 59181073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).