About methyl 2-[4-[3-(4-tert-butyl-3,7-dihydroxy-2-oxo-8-propylchromen-5-yl)propylsulfanyl]-3-propylphenyl]acetate
methyl 2-[4-[3-(4-tert-butyl-3,7-dihydroxy-2-oxo-8-propylchromen-5-yl)propylsulfanyl]-3-propylphenyl]acetate (PubChem CID 54050137) has the molecular formula C31H40O6S
and a molecular weight of 540.72 g/mol. Its IUPAC name is methyl 2-[4-[3-(4-tert-butyl-3,7-dihydroxy-2-oxo-8-propylchromen-5-yl)propylsulfanyl]-3-propylphenyl]acetate.
Molecular Properties
| Compound Name | methyl 2-[4-[3-(4-tert-butyl-3,7-dihydroxy-2-oxo-8-propylchromen-5-yl)propylsulfanyl]-3-propylphenyl]acetate |
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| PubChem CID | 54050137 |
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| Molecular Formula | C31H40O6S |
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| Molecular Weight | 540.72 g/mol |
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| Exact Mass | 540.25 |
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| IUPAC Name | methyl 2-[4-[3-(4-tert-butyl-3,7-dihydroxy-2-oxo-8-propylchromen-5-yl)propylsulfanyl]-3-propylphenyl]acetate |
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| SMILES | CCCc1cc(CC(=O)OC)ccc1SCCCc1cc(O)c(CCC)c2oc(=O)c(O)c(C(C)(C)C)c12 |
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| InChI | InChI=1S/C31H40O6S/c1-7-10-20-16-19(17-25(33)36-6)13-14-24(20)38-15-9-12-21-18-23(32)22(11-8-2)29-26(21)27(31(3,4)5)28(34)30(35)37-29/h13-14,16,18,32,34H,7-12,15,17H2,1-6H3 |
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| InChIKey | LSHMAKUANXOIBP-UHFFFAOYSA-N |
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| XLogP | 6.85 |
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| TPSA | 96.97 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.72 |
| LogP ≤ 5 | 6.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[4-[3-(4-tert-butyl-3,7-dihydroxy-2-oxo-8-propylchromen-5-yl)propylsulfanyl]-3-propylphenyl]acetate?
The IUPAC name of methyl 2-[4-[3-(4-tert-butyl-3,7-dihydroxy-2-oxo-8-propylchromen-5-yl)propylsulfanyl]-3-propylphenyl]acetate (CID 54050137) is methyl 2-[4-[3-(4-tert-butyl-3,7-dihydroxy-2-oxo-8-propylchromen-5-yl)propylsulfanyl]-3-propylphenyl]acetate.
What is the SMILES notation for methyl 2-[4-[3-(4-tert-butyl-3,7-dihydroxy-2-oxo-8-propylchromen-5-yl)propylsulfanyl]-3-propylphenyl]acetate?
The canonical SMILES for methyl 2-[4-[3-(4-tert-butyl-3,7-dihydroxy-2-oxo-8-propylchromen-5-yl)propylsulfanyl]-3-propylphenyl]acetate is CCCc1cc(CC(=O)OC)ccc1SCCCc1cc(O)c(CCC)c2oc(=O)c(O)c(C(C)(C)C)c12.
What is the InChIKey of methyl 2-[4-[3-(4-tert-butyl-3,7-dihydroxy-2-oxo-8-propylchromen-5-yl)propylsulfanyl]-3-propylphenyl]acetate?
The InChIKey is LSHMAKUANXOIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O6S/c1-7-10-20-16-19(17-25(33)36-6)13-14-24(20)38-15-9-12-21-18-23(32)22(11-8-2)29-26(21)27(31(3,4)5)28(34)30(35)37-29/h13-14,16,18,32,34H,7-12,15,17H2,1-6H3.
What are the key properties of methyl 2-[4-[3-(4-tert-butyl-3,7-dihydroxy-2-oxo-8-propylchromen-5-yl)propylsulfanyl]-3-propylphenyl]acetate?
methyl 2-[4-[3-(4-tert-butyl-3,7-dihydroxy-2-oxo-8-propylchromen-5-yl)propylsulfanyl]-3-propylphenyl]acetate has a molecular weight of 540.72 g/mol, XLogP of 6.85, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(4-tert-butyl-3,7-dihydroxy-2-oxo-8-propylchromen-5-yl)propylsulfanyl]-3-propylphenyl]acetate is sourced from PubChem (CID 54050137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).