1,5-Dioxo-7aβ-methyl-3aα-hexahydroindane-4α-propionic Acid - CAS 1944-63-4
Catalog: |
BB066744 |
Product Name: |
1,5-Dioxo-7aβ-methyl-3aα-hexahydroindane-4α-propionic Acid |
CAS: |
1944-63-4 |
Synonyms: |
(3aS,4S,7aS)-Octahydro-7a-methyl-1,5-dioxo-1H-indene-4-propanoic Acid; [3aS-(3aα,4α,7aβ)]-Octahydro-7a-methyl-1,5-dioxo-1H-indene-4-propanoic Acid; 3aα,4β,5,6,7,7a-Hexahydro-7aβ-methyl-1,5-dioxo-4-indanpropionic Acid; 7a-Methyl-1,5-dioxo-3aα,7aβ-hexahydroindan-4α-yl propionic Acid; 7aβ-Methylhexahydroindane-1,5-dione-4α-(3-propionic acid) |
IUPAC Name: | 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoic acid |
Molecular Weight: | 238.28 |
Molecular Formula: | C13H18O4 |
Canonical SMILES: | CC12CCC(=O)C(C1CCC2=O)CCC(=O)O |
InChI: | InChI=1S/C13H18O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-9H,2-7H2,1H3,(H,16,17)/t8-,9-,13-/m0/s1 |
InChI Key: | PCCFNLPWOFTZPJ-RVBZMBCESA-N |
GHS Hazard Statement: | H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] |
Precautionary Statement: | P264+P265, P280, P305+P354+P338, and P317 |
Signal Word: | Danger |
Complexity: | 374 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 3 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 238.12050905 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 238.12050905 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 71.4Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.4 |
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