About 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate
2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate (PubChem CID 177111083) has the molecular formula C27H32F3O9S-
and a molecular weight of 589.61 g/mol. Its IUPAC name is 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate.
Molecular Properties
| Compound Name | 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate |
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| PubChem CID | 177111083 |
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| Molecular Formula | C27H32F3O9S- |
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| Molecular Weight | 589.61 g/mol |
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| Exact Mass | 589.17 |
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| IUPAC Name | 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate |
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| SMILES | CC1(Oc2cc(C(=O)OC34CC5CC(C3)CC(C(=O)OCCS(=O)(=O)[O-])(C5)C4)ccc2OC(F)(F)F)CCCC1 |
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| InChI | InChI=1S/C27H33F3O9S/c1-24(6-2-3-7-24)37-21-11-19(4-5-20(21)38-27(28,29)30)22(31)39-26-14-17-10-18(15-26)13-25(12-17,16-26)23(32)36-8-9-40(33,34)35/h4-5,11,17-18H,2-3,6-10,12-16H2,1H3,(H,33,34,35)/p-1 |
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| InChIKey | RCLGUUARNDLVJA-UHFFFAOYSA-M |
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| XLogP | 4.88 |
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| TPSA | 128.26 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 589.61 |
| LogP ≤ 5 | 4.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?
The IUPAC name of 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate (CID 177111083) is 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate is CC1(Oc2cc(C(=O)OC34CC5CC(C3)CC(C(=O)OCCS(=O)(=O)[O-])(C5)C4)ccc2OC(F)(F)F)CCCC1.
What is the InChIKey of 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?
The InChIKey is RCLGUUARNDLVJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H33F3O9S/c1-24(6-2-3-7-24)37-21-11-19(4-5-20(21)38-27(28,29)30)22(31)39-26-14-17-10-18(15-26)13-25(12-17,16-26)23(32)36-8-9-40(33,34)35/h4-5,11,17-18H,2-3,6-10,12-16H2,1H3,(H,33,34,35)/p-1.
What are the key properties of 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?
2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate has a molecular weight of 589.61 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 177111083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).