1-Oxo-6-(propan-2-yl)-1,5a,6,7,8,9a-hexahydro-3H-spiro(2-benzoxepine-9,2'-oxirane)-4-carboxylic acid
Basic information
- CAS
57710-57-3- Standard SMILES
CC(C)C1CC[C@@]2(CO2)[C@H]2C(=O)OCC(C(=O)O)=C[C@H]12- InChIKey
JESMSCGUTIEROV-NOFREYILSA-N- Molecular formula
- C15H20O5
- Average molar mass
- 280.32 g/mol
- Monoisotopic mass
- 280.13107373
Names & identifiers
- Preferred name
- 1-Oxo-6-(propan-2-yl)-1,5a,6,7,8,9a-hexahydro-3H-spiro(2-benzoxepine-9,2'-oxirane)-4-carboxylic acid
- IUPAC
- (5aS,9S,9aS)-1-oxo-6-propan-2-ylspiro[3,5a,6,7,8,9a-hexahydro-2-benzoxepine-9,2'-oxirane]-4-carboxylic acid
- English name
- N-(2-aminoethyl)ethane-1,2-diamine: 2-(chloromethyl)oxirane: hexanedio ic acid
- Molecular formula
- C13H28ClN3O5
- Molecular weight
- 0
Names & synonyms
9036-70-8DTXSID009204361-Oxo-6-(propan-2-yl)-1,5a,6,7,8,9a-hexahydro-3H-spiro(2-benzoxepine-9,2'-oxirane)-4-carboxylic acid1-Oxo-6-(propan-2-yl)-1,5a,6,7,8,9a-hexahydro-3H-spiro[2-benzoxepine-9,2'-oxirane]-4-carboxylic acidRefChem:1056176DTXCID201349344BRN 5091359UNII-6H8EDV2NKQ(5aS,9S,9aS)-1-oxo-6-propan-2-ylspiro[3,5a,6,7,8,9a-hexahydro-2-benzoxepine-9,2'-oxirane]-4-carboxylic acidSCHEMBL15726843Spiro(1H-2-benzoxepin-9,2'-oxirane)-4-carboxylic acid, 3,5a,6,7,8,9a-hexahydro-6-isopropyl-1-oxo-(2'S,5aS,9aS)-1-Oxo-6-(propan-2-yl)-1,5a,6,7,8,9a-hexahydro-3H-spiro[[2]benzoxepine-9,2'-oxirane]-4-carboxylic acid
Show more names
N-(2-aminoethyl)ethane-1,2-diamine: 2-(chloromethyl)oxirane: hexanedio ic acid
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 76.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 481
Related reactions
0 records
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Compound notes
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