About (4-ethyl-4-methyloxolan-2-yl)methanol;2-methyl-2-(oxiran-2-ylmethyl)-3-phenylmethoxypropan-1-ol;tributyl(methoxy)stannane
(4-ethyl-4-methyloxolan-2-yl)methanol;2-methyl-2-(oxiran-2-ylmethyl)-3-phenylmethoxypropan-1-ol;tributyl(methoxy)stannane (PubChem CID 159013211) has the molecular formula C35H66O6Sn
and a molecular weight of 701.62 g/mol. Its IUPAC name is (4-ethyl-4-methyloxolan-2-yl)methanol;2-methyl-2-(oxiran-2-ylmethyl)-3-phenylmethoxypropan-1-ol;tributyl(methoxy)stannane.
Molecular Properties
| Compound Name | (4-ethyl-4-methyloxolan-2-yl)methanol;2-methyl-2-(oxiran-2-ylmethyl)-3-phenylmethoxypropan-1-ol;tributyl(methoxy)stannane |
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| PubChem CID | 159013211 |
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| Molecular Formula | C35H66O6Sn |
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| Molecular Weight | 701.62 g/mol |
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| Exact Mass | 702.39 |
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| IUPAC Name | (4-ethyl-4-methyloxolan-2-yl)methanol;2-methyl-2-(oxiran-2-ylmethyl)-3-phenylmethoxypropan-1-ol;tributyl(methoxy)stannane |
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| SMILES | CC(CO)(COCc1ccccc1)CC1CO1.CCC1(C)COC(CO)C1.CCCC[Sn](CCCC)(CCCC)OC |
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| InChI | InChI=1S/C14H20O3.C8H16O2.3C4H9.CH3O.Sn/c1-14(10-15,7-13-9-17-13)11-16-8-12-5-3-2-4-6-12;1-3-8(2)4-7(5-9)10-6-8;3*1-3-4-2;1-2;/h2-6,13,15H,7-11H2,1H3;7,9H,3-6H2,1-2H3;3*1,3-4H2,2H3;1H3;/q;;;;;-1;+1 |
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| InChIKey | JSTKPRWBURRWBR-UHFFFAOYSA-N |
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| XLogP | 8.15 |
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| TPSA | 80.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 701.62 |
| LogP ≤ 5 | 8.15 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4-ethyl-4-methyloxolan-2-yl)methanol;2-methyl-2-(oxiran-2-ylmethyl)-3-phenylmethoxypropan-1-ol;tributyl(methoxy)stannane?
The IUPAC name of (4-ethyl-4-methyloxolan-2-yl)methanol;2-methyl-2-(oxiran-2-ylmethyl)-3-phenylmethoxypropan-1-ol;tributyl(methoxy)stannane (CID 159013211) is (4-ethyl-4-methyloxolan-2-yl)methanol;2-methyl-2-(oxiran-2-ylmethyl)-3-phenylmethoxypropan-1-ol;tributyl(methoxy)stannane.
What is the SMILES notation for (4-ethyl-4-methyloxolan-2-yl)methanol;2-methyl-2-(oxiran-2-ylmethyl)-3-phenylmethoxypropan-1-ol;tributyl(methoxy)stannane?
The canonical SMILES for (4-ethyl-4-methyloxolan-2-yl)methanol;2-methyl-2-(oxiran-2-ylmethyl)-3-phenylmethoxypropan-1-ol;tributyl(methoxy)stannane is CC(CO)(COCc1ccccc1)CC1CO1.CCC1(C)COC(CO)C1.CCCC[Sn](CCCC)(CCCC)OC.
What is the InChIKey of (4-ethyl-4-methyloxolan-2-yl)methanol;2-methyl-2-(oxiran-2-ylmethyl)-3-phenylmethoxypropan-1-ol;tributyl(methoxy)stannane?
The InChIKey is JSTKPRWBURRWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3.C8H16O2.3C4H9.CH3O.Sn/c1-14(10-15,7-13-9-17-13)11-16-8-12-5-3-2-4-6-12;1-3-8(2)4-7(5-9)10-6-8;3*1-3-4-2;1-2;/h2-6,13,15H,7-11H2,1H3;7,9H,3-6H2,1-2H3;3*1,3-4H2,2H3;1H3;/q;;;;;-1;+1.
What are the key properties of (4-ethyl-4-methyloxolan-2-yl)methanol;2-methyl-2-(oxiran-2-ylmethyl)-3-phenylmethoxypropan-1-ol;tributyl(methoxy)stannane?
(4-ethyl-4-methyloxolan-2-yl)methanol;2-methyl-2-(oxiran-2-ylmethyl)-3-phenylmethoxypropan-1-ol;tributyl(methoxy)stannane has a molecular weight of 701.62 g/mol, XLogP of 8.15, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-4-methyloxolan-2-yl)methanol;2-methyl-2-(oxiran-2-ylmethyl)-3-phenylmethoxypropan-1-ol;tributyl(methoxy)stannane is sourced from PubChem (CID 159013211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).