Acetic acid, ((5-methyl-2-(1-methylethyl)cyclohexyl)oxy)-, 1,2,3,4-tetrahydro-1,2-chrysenediyl ester, (1R-(1alpha(1R,2R(1R,2S,5R*)),2beta,5alpha))-

HCID 187243

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 80399-23-1
Standard SMILES: CC1CCC(C(C)C)C(OCC(=O)O[C@@H]2c3ccc4c(ccc5ccccc54)c3CC[C@H]2OC(=O)COC2CC(C)CCC2C(C)C)C1
InChIKey: PLZRBZREFHLELR-OSSMTASGSA-N
Molecular formula: C42H56O6
Average molar mass: 656.9 g/mol
Monoisotopic mass: 656.4076895

Names & identifiers

Preferred name: Acetic acid, ((5-methyl-2-(1-methylethyl)cyclohexyl)oxy)-, 1,2,3,4-tetrahydro-1,2-chrysenediyl ester, (1R-(1alpha(1R*,2R*(1R*,2S*,5R*)),2beta,5alpha))-
IUPAC: [(1R,2R)-1-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]oxy-1,2,3,4-tetrahydrochrysen-2-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate

Names & synonyms

80399-23-1Acetic acid, ((5-methyl-2-(1-methylethyl)cyclohexyl)oxy)-, 1,2,3,4-tetrahydro-1,2-chrysenediyl ester, (1R-(1alpha(1R*,2R*(1R*,2S*,5R*)),2beta,5alpha))-DTXSID601001215(1R,2R)-1,2,3,4-tetrahydrochrysene-1,2-diyl bis({[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}acetate)1,2,3,4-Tetrahydrochrysene-1,2-diyl bis({[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}acetate)

Database identifiers

CAS: 80399-23-1
PubChem CID: 187243
DTXSID: DTXSID601001215

Properties

Computed structural properties

XLogP: 11.2
Topological polar surface area: 71.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 12
Heavy atoms: 48
Formal charge: 0
Complexity: 1,060

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…