[(1S,6S,8aR)-6-hydroxy-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl] acetate

C13H17F3O3 — CID 10707707

IUPAC[(1S,6S,8aR)-6-hydroxy-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl] acetate
SMILESCC(=O)O[C@H]1CCCC2=C[C@@H](O)CC[C@@]21C(F)(F)F
InChIInChI=1S/C13H17F3O3/c1-8(17)19-11-4-2-3-9-7-10(18)5-6-12(9,11)13(14,15)16/h7,10-11,18H,2-6H2,1H3/t10-,11-,12+/m0/s1
InChIKeyMNNOMWOIBFVAQW-SDDRHHMPSA-N
MW278.27 g/mol
LogP2.73
Rot. Bonds1

About [(1S,6S,8aR)-6-hydroxy-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl] acetate

[(1S,6S,8aR)-6-hydroxy-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl] acetate (PubChem CID 10707707) has the molecular formula C13H17F3O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is [(1S,6S,8aR)-6-hydroxy-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1S,6S,8aR)-6-hydroxy-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl] acetate
PubChem CID10707707
Molecular FormulaC13H17F3O3
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC Name[(1S,6S,8aR)-6-hydroxy-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl] acetate
SMILESCC(=O)O[C@H]1CCCC2=C[C@@H](O)CC[C@@]21C(F)(F)F
InChIInChI=1S/C13H17F3O3/c1-8(17)19-11-4-2-3-9-7-10(18)5-6-12(9,11)13(14,15)16/h7,10-11,18H,2-6H2,1H3/t10-,11-,12+/m0/s1
InChIKeyMNNOMWOIBFVAQW-SDDRHHMPSA-N
XLogP2.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,6S,8aR)-6-hydroxy-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl] acetate?
The IUPAC name of [(1S,6S,8aR)-6-hydroxy-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl] acetate (CID 10707707) is [(1S,6S,8aR)-6-hydroxy-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl] acetate.
What is the SMILES notation for [(1S,6S,8aR)-6-hydroxy-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl] acetate?
The canonical SMILES for [(1S,6S,8aR)-6-hydroxy-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl] acetate is CC(=O)O[C@H]1CCCC2=C[C@@H](O)CC[C@@]21C(F)(F)F.
What is the InChIKey of [(1S,6S,8aR)-6-hydroxy-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl] acetate?
The InChIKey is MNNOMWOIBFVAQW-SDDRHHMPSA-N. The full InChI is InChI=1S/C13H17F3O3/c1-8(17)19-11-4-2-3-9-7-10(18)5-6-12(9,11)13(14,15)16/h7,10-11,18H,2-6H2,1H3/t10-,11-,12+/m0/s1.
What are the key properties of [(1S,6S,8aR)-6-hydroxy-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl] acetate?
[(1S,6S,8aR)-6-hydroxy-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl] acetate has a molecular weight of 278.27 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,8aR)-6-hydroxy-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl] acetate is sourced from PubChem (CID 10707707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).