About (5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one
(5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one (PubChem CID 134865422) has the molecular formula C23H40O2Si
and a molecular weight of 376.66 g/mol. Its IUPAC name is (5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one.
Molecular Properties
| Compound Name | (5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one |
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| PubChem CID | 134865422 |
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| Molecular Formula | C23H40O2Si |
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| Molecular Weight | 376.66 g/mol |
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| Exact Mass | 376.28 |
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| IUPAC Name | (5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one |
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| SMILES | C=CCC1=C(C)C(=O)C[C@@H](C(C)C)C1[C@H](O[Si](C)(C)C(C)(C)C)C(=C)C |
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| InChI | InChI=1S/C23H40O2Si/c1-12-13-18-17(6)20(24)14-19(15(2)3)21(18)22(16(4)5)25-26(10,11)23(7,8)9/h12,15,19,21-22H,1,4,13-14H2,2-3,5-11H3/t19-,21?,22+/m0/s1 |
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| InChIKey | SNAJGBFZICAKNR-KFEBLCFASA-N |
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| XLogP | 6.71 |
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| TPSA | 26.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 376.66 |
| LogP ≤ 5 | 6.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one?
The IUPAC name of (5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one (CID 134865422) is (5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one.
What is the SMILES notation for (5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one?
The canonical SMILES for (5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one is C=CCC1=C(C)C(=O)C[C@@H](C(C)C)C1[C@H](O[Si](C)(C)C(C)(C)C)C(=C)C.
What is the InChIKey of (5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one?
The InChIKey is SNAJGBFZICAKNR-KFEBLCFASA-N. The full InChI is InChI=1S/C23H40O2Si/c1-12-13-18-17(6)20(24)14-19(15(2)3)21(18)22(16(4)5)25-26(10,11)23(7,8)9/h12,15,19,21-22H,1,4,13-14H2,2-3,5-11H3/t19-,21?,22+/m0/s1.
What are the key properties of (5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one?
(5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one has a molecular weight of 376.66 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one is sourced from PubChem (CID 134865422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).