About cis-(1R,2S)-1-methoxy-2-phenylmethoxycycloheptane;ethylbenzene
cis-(1R,2S)-1-methoxy-2-phenylmethoxycycloheptane;ethylbenzene (PubChem CID 142842449) has the molecular formula C23H32O2
and a molecular weight of 340.51 g/mol. Its IUPAC name is cis-(1R,2S)-1-methoxy-2-phenylmethoxycycloheptane;ethylbenzene.
Molecular Properties
| Compound Name | cis-(1R,2S)-1-methoxy-2-phenylmethoxycycloheptane;ethylbenzene |
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| PubChem CID | 142842449 |
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| Molecular Formula | C23H32O2 |
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| Molecular Weight | 340.51 g/mol |
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| Exact Mass | 340.24 |
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| IUPAC Name | cis-(1R,2S)-1-methoxy-2-phenylmethoxycycloheptane;ethylbenzene |
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| SMILES | CCc1ccccc1.CO[C@@H]1CCCCC[C@@H]1OCc1ccccc1 |
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| InChI | InChI=1S/C15H22O2.C8H10/c1-16-14-10-6-3-7-11-15(14)17-12-13-8-4-2-5-9-13;1-2-8-6-4-3-5-7-8/h2,4-5,8-9,14-15H,3,6-7,10-12H2,1H3;3-7H,2H2,1H3/t14-,15+;/m1./s1 |
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| InChIKey | ISGWSWURWRDASR-LIOBNPLQSA-N |
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| XLogP | 5.80 |
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| TPSA | 18.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 25 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 340.51 |
| LogP ≤ 5 | 5.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of cis-(1R,2S)-1-methoxy-2-phenylmethoxycycloheptane;ethylbenzene?
The IUPAC name of cis-(1R,2S)-1-methoxy-2-phenylmethoxycycloheptane;ethylbenzene (CID 142842449) is cis-(1R,2S)-1-methoxy-2-phenylmethoxycycloheptane;ethylbenzene.
What is the SMILES notation for cis-(1R,2S)-1-methoxy-2-phenylmethoxycycloheptane;ethylbenzene?
The canonical SMILES for cis-(1R,2S)-1-methoxy-2-phenylmethoxycycloheptane;ethylbenzene is CCc1ccccc1.CO[C@@H]1CCCCC[C@@H]1OCc1ccccc1.
What is the InChIKey of cis-(1R,2S)-1-methoxy-2-phenylmethoxycycloheptane;ethylbenzene?
The InChIKey is ISGWSWURWRDASR-LIOBNPLQSA-N. The full InChI is InChI=1S/C15H22O2.C8H10/c1-16-14-10-6-3-7-11-15(14)17-12-13-8-4-2-5-9-13;1-2-8-6-4-3-5-7-8/h2,4-5,8-9,14-15H,3,6-7,10-12H2,1H3;3-7H,2H2,1H3/t14-,15+;/m1./s1.
What are the key properties of cis-(1R,2S)-1-methoxy-2-phenylmethoxycycloheptane;ethylbenzene?
cis-(1R,2S)-1-methoxy-2-phenylmethoxycycloheptane;ethylbenzene has a molecular weight of 340.51 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-1-methoxy-2-phenylmethoxycycloheptane;ethylbenzene is sourced from PubChem (CID 142842449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).