Basic information
- Standard SMILES
COC(=O)c1sc(C2=CCC3(CC2)OCCO3)cc1N(C(=O)C1CCC(C)CC1)C1CCC(O)CC1- InChIKey
DOJJLBZWLLHGAB-UHFFFAOYSA-N- Molecular formula
- C28H39NO6S
- Average molar mass
- 517.7 g/mol
- Monoisotopic mass
- 517.24980914
Names & identifiers
- Preferred name
- 5-(1,4-Dioxa-spiro[4.5]dec-7-en-8-yl)-3-[(trans-4-hydroxy-cyclohexyl)-(trans-4-methyl-cyclohexane-carbonyl)-amino]-thiophene-2-carboxylic acid methyl ester
- IUPAC
- methyl 5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
Names & synonyms
SCHEMBL2104907SCHEMBL2104909DOJJLBZWLLHGAB-XHPGVBHPSA-N5-(1,4-dioxa-spiro[4.5]dec-7-en-8-yl)-3-[(trans-4-hydroxy-cyclohexyl)-(trans-4-methyl-cyclohexane-carbonyl)-amino]-thiophene-2-carboxylic acid methyl ester5-(1,4-dioxa-spiro[4.5]dec-7-en-8-yl)-3-[(trans-4-hydroxy-cyclohexyl)-(trans-4-methyl-cyclohexanecarbonyl)-amino]-thiophene-2-carboxylic acid methyl ester
Database identifiers
- PubChem CID
- 57795460
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 826
Related reactions
2 records
Compound notes
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