About (4,4-dimethyl-7-tetradecan-2-yl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 8-thiomorpholin-4-yloctanoate
(4,4-dimethyl-7-tetradecan-2-yl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 8-thiomorpholin-4-yloctanoate (PubChem CID 21433929) has the molecular formula C40H65NO3S
and a molecular weight of 640.03 g/mol. Its IUPAC name is (4,4-dimethyl-7-tetradecan-2-yl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 8-thiomorpholin-4-yloctanoate.
Molecular Properties
| Compound Name | (4,4-dimethyl-7-tetradecan-2-yl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 8-thiomorpholin-4-yloctanoate |
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| PubChem CID | 21433929 |
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| Molecular Formula | C40H65NO3S |
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| Molecular Weight | 640.03 g/mol |
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| Exact Mass | 639.47 |
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| IUPAC Name | (4,4-dimethyl-7-tetradecan-2-yl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 8-thiomorpholin-4-yloctanoate |
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| SMILES | CCCCCCCCCCCCC(C)c1cc(OC(=O)CCCCCCCN2CCSCC2)c2c(c1)OC(C)(C)C1=C2CCC1 |
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| InChI | InChI=1S/C40H65NO3S/c1-5-6-7-8-9-10-11-12-14-17-21-32(2)33-30-36(39-34-22-20-23-35(34)40(3,4)44-37(39)31-33)43-38(42)24-18-15-13-16-19-25-41-26-28-45-29-27-41/h30-32H,5-29H2,1-4H3 |
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| InChIKey | YSXFWHAOFSOQAK-UHFFFAOYSA-N |
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| XLogP | 11.50 |
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| TPSA | 38.77 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 21 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 640.03 |
| LogP ≤ 5 | 11.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4,4-dimethyl-7-tetradecan-2-yl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 8-thiomorpholin-4-yloctanoate?
The IUPAC name of (4,4-dimethyl-7-tetradecan-2-yl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 8-thiomorpholin-4-yloctanoate (CID 21433929) is (4,4-dimethyl-7-tetradecan-2-yl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 8-thiomorpholin-4-yloctanoate.
What is the SMILES notation for (4,4-dimethyl-7-tetradecan-2-yl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 8-thiomorpholin-4-yloctanoate?
The canonical SMILES for (4,4-dimethyl-7-tetradecan-2-yl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 8-thiomorpholin-4-yloctanoate is CCCCCCCCCCCCC(C)c1cc(OC(=O)CCCCCCCN2CCSCC2)c2c(c1)OC(C)(C)C1=C2CCC1.
What is the InChIKey of (4,4-dimethyl-7-tetradecan-2-yl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 8-thiomorpholin-4-yloctanoate?
The InChIKey is YSXFWHAOFSOQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H65NO3S/c1-5-6-7-8-9-10-11-12-14-17-21-32(2)33-30-36(39-34-22-20-23-35(34)40(3,4)44-37(39)31-33)43-38(42)24-18-15-13-16-19-25-41-26-28-45-29-27-41/h30-32H,5-29H2,1-4H3.
What are the key properties of (4,4-dimethyl-7-tetradecan-2-yl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 8-thiomorpholin-4-yloctanoate?
(4,4-dimethyl-7-tetradecan-2-yl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 8-thiomorpholin-4-yloctanoate has a molecular weight of 640.03 g/mol, XLogP of 11.50, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-7-tetradecan-2-yl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 8-thiomorpholin-4-yloctanoate is sourced from PubChem (CID 21433929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).