About (2R)-1-[[(1R)-1-bis[(2R)-2-chlorobutoxy]phosphorylethoxy]-[(2R)-2-chlorobutyl]phosphoryl]oxy-2-chlorobutane
(2R)-1-[[(1R)-1-bis[(2R)-2-chlorobutoxy]phosphorylethoxy]-[(2R)-2-chlorobutyl]phosphoryl]oxy-2-chlorobutane (PubChem CID 98527028) has the molecular formula C18H36Cl4O6P2
and a molecular weight of 552.24 g/mol. Its IUPAC name is (2R)-1-[[(1R)-1-bis[(2R)-2-chlorobutoxy]phosphorylethoxy]-[(2R)-2-chlorobutyl]phosphoryl]oxy-2-chlorobutane.
Molecular Properties
| Compound Name | (2R)-1-[[(1R)-1-bis[(2R)-2-chlorobutoxy]phosphorylethoxy]-[(2R)-2-chlorobutyl]phosphoryl]oxy-2-chlorobutane |
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| PubChem CID | 98527028 |
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| Molecular Formula | C18H36Cl4O6P2 |
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| Molecular Weight | 552.24 g/mol |
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| Exact Mass | 550.07 |
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| IUPAC Name | (2R)-1-[[(1R)-1-bis[(2R)-2-chlorobutoxy]phosphorylethoxy]-[(2R)-2-chlorobutyl]phosphoryl]oxy-2-chlorobutane |
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| SMILES | CC[C@@H](Cl)COP(=O)(OC[C@H](Cl)CC)[C@H](C)O[P@](=O)(C[C@H](Cl)CC)OC[C@H](Cl)CC |
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| InChI | InChI=1S/C18H36Cl4O6P2/c1-6-15(19)10-25-29(23,13-18(22)9-4)28-14(5)30(24,26-11-16(20)7-2)27-12-17(21)8-3/h14-18H,6-13H2,1-5H3/t14-,15-,16-,17-,18-,29+/m1/s1 |
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| InChIKey | UPLZNVXNBIYZMG-CTYRJXNSSA-N |
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| XLogP | 7.85 |
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| TPSA | 71.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.24 |
| LogP ≤ 5 | 7.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2R)-1-[[(1R)-1-bis[(2R)-2-chlorobutoxy]phosphorylethoxy]-[(2R)-2-chlorobutyl]phosphoryl]oxy-2-chlorobutane?
The IUPAC name of (2R)-1-[[(1R)-1-bis[(2R)-2-chlorobutoxy]phosphorylethoxy]-[(2R)-2-chlorobutyl]phosphoryl]oxy-2-chlorobutane (CID 98527028) is (2R)-1-[[(1R)-1-bis[(2R)-2-chlorobutoxy]phosphorylethoxy]-[(2R)-2-chlorobutyl]phosphoryl]oxy-2-chlorobutane.
What is the SMILES notation for (2R)-1-[[(1R)-1-bis[(2R)-2-chlorobutoxy]phosphorylethoxy]-[(2R)-2-chlorobutyl]phosphoryl]oxy-2-chlorobutane?
The canonical SMILES for (2R)-1-[[(1R)-1-bis[(2R)-2-chlorobutoxy]phosphorylethoxy]-[(2R)-2-chlorobutyl]phosphoryl]oxy-2-chlorobutane is CC[C@@H](Cl)COP(=O)(OC[C@H](Cl)CC)[C@H](C)O[P@](=O)(C[C@H](Cl)CC)OC[C@H](Cl)CC.
What is the InChIKey of (2R)-1-[[(1R)-1-bis[(2R)-2-chlorobutoxy]phosphorylethoxy]-[(2R)-2-chlorobutyl]phosphoryl]oxy-2-chlorobutane?
The InChIKey is UPLZNVXNBIYZMG-CTYRJXNSSA-N. The full InChI is InChI=1S/C18H36Cl4O6P2/c1-6-15(19)10-25-29(23,13-18(22)9-4)28-14(5)30(24,26-11-16(20)7-2)27-12-17(21)8-3/h14-18H,6-13H2,1-5H3/t14-,15-,16-,17-,18-,29+/m1/s1.
What are the key properties of (2R)-1-[[(1R)-1-bis[(2R)-2-chlorobutoxy]phosphorylethoxy]-[(2R)-2-chlorobutyl]phosphoryl]oxy-2-chlorobutane?
(2R)-1-[[(1R)-1-bis[(2R)-2-chlorobutoxy]phosphorylethoxy]-[(2R)-2-chlorobutyl]phosphoryl]oxy-2-chlorobutane has a molecular weight of 552.24 g/mol, XLogP of 7.85, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(1R)-1-bis[(2R)-2-chlorobutoxy]phosphorylethoxy]-[(2R)-2-chlorobutyl]phosphoryl]oxy-2-chlorobutane is sourced from PubChem (CID 98527028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).