Basic information
- CAS
53447-04-4- Standard SMILES
NC(=O)OC1c2ccccc2C2CCCCC2C1OC(N)=O- InChIKey
YHLGHBVUFLZEBN-UHFFFAOYSA-N- Molecular formula
- C16H20N2O4
- Average molar mass
- 304.34 g/mol
- Monoisotopic mass
- 304.14230712
Names & identifiers
- Preferred name
- ARBONATE, (4A_,9_,10_,10Abeta)-
- IUPAC
- (10-carbamoyloxy-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-yl) carbamate
Names & synonyms
DTXSID9087481353447-04-4RefChem:319954ARBONATE, (4A_,9_,10_,10Abeta)-DTXCID401012937YHLGHBVUFLZEBN-UHFFFAOYSA-N1,2,3,4,4a,9,10,10a-Octahydrophenanthrene-9,10-diyl dicarbamate9a,10a-Dihydroxy-1,2,3,4,4a,9,10,10a-(trans-4a,10a)-octahydrophenanthrene dicarbamate9,10-Phenanthrenediol, 1,2,3,4,4a,9,10,10a-octahydro-, dicarbamate, (4aI+/-,9I+/-,10I+/-,10aI(2))-
Database identifiers
- CAS
53447-04-4- PubChem CID
- 588239
- DTXSID
DTXSID90874813
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 442
Experimental & physicochemical properties
LogP2.17
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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