Dichloro-(3-hydroxy-adamantan-1-yl)-acetic acid methyl ester

HCID 9994512
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Basic information

CAS
709031-35-6
Standard SMILES
COC(=O)C(Cl)(Cl)C12CC3CC(CC(O)(C3)C1)C2
InChIKey
GEQATSDFKPXMJY-UHFFFAOYSA-N
Molecular formula
C13H18Cl2O3
Average molar mass
293.18 g/mol
Monoisotopic mass
292.0632998

Names & identifiers

Preferred name
Dichloro-(3-hydroxy-adamantan-1-yl)-acetic acid methyl ester
IUPAC
methyl 2,2-dichloro-2-(3-hydroxy-1-adamantyl)acetate

Names & synonyms

SCHEMBL3294691GEQATSDFKPXMJY-UHFFFAOYSA-Ndichloro-(3-hydroxy-adamantan-1-yl)-acetic acid methyl esterDTXSID801169596709031-35-6Methyl dichloro(3-hydroxyadamantan-1-yl)acetateMethyl I+/-,I+/--dichloro-3-hydroxytricyclo[3.3.1.13,7]decane-1-acetate

Database identifiers

CAS
709031-35-6
PubChem CID
9994512
DTXSID
DTXSID801169596
EC Number
615-201-4

Properties

Computed structural propertiesFilling in

XLogP
2.8
Topological polar surface area
46.5 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
3
Heavy atoms
18

Related reactions

4 records
New reaction record

Compound notes

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