(1S,6S,8aR)-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol

C11H15F3O2 — CID 10609832

IUPAC(1S,6S,8aR)-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol
SMILESO[C@@H]1C=C2CCC[C@H](O)[C@@]2(C(F)(F)F)CC1
InChIInChI=1S/C11H15F3O2/c12-11(13,14)10-5-4-8(15)6-7(10)2-1-3-9(10)16/h6,8-9,15-16H,1-5H2/t8-,9-,10+/m0/s1
InChIKeyZJRSYMDPVOREKZ-LPEHRKFASA-N
MW236.23 g/mol
LogP2.16
Rot. Bonds

About (1S,6S,8aR)-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol

(1S,6S,8aR)-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol (PubChem CID 10609832) has the molecular formula C11H15F3O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is (1S,6S,8aR)-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol.

Molecular Properties

Compound Name(1S,6S,8aR)-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol
PubChem CID10609832
Molecular FormulaC11H15F3O2
Molecular Weight236.23 g/mol
Exact Mass236.10
IUPAC Name(1S,6S,8aR)-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol
SMILESO[C@@H]1C=C2CCC[C@H](O)[C@@]2(C(F)(F)F)CC1
InChIInChI=1S/C11H15F3O2/c12-11(13,14)10-5-4-8(15)6-7(10)2-1-3-9(10)16/h6,8-9,15-16H,1-5H2/t8-,9-,10+/m0/s1
InChIKeyZJRSYMDPVOREKZ-LPEHRKFASA-N
XLogP2.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,6S,8aR)-1-ethynyl-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol
CID 10515474
(1S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol
CID 10760343
[(1S,6S,8aR)-6-hydroxy-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl] acetate
CID 10707707
(2S,4aS,5S)-5-tert-butoxy-4a-methyl-2,3,4,4a,5,6,7,8-octahydro-naphtalen-2-ol
CID 18396005
(1S,8aS)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol
CID 129192021
(4aR)-4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
CID 141819678
8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol
CID 4153577
1,2,3,4,6,7,8,8a-Octahydro-1,6-naphthalenediol
CID 4580966
(2R,4aR)-4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
CID 11830066
(1S,4S,6S,8aS)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol
CID 12044085
(8aS)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol
CID 13980189
(1S,6S,8aR)-1,2,3,4,6,7,8,8a-octahydronaphthalene-1,6-diol
CID 40493874

Frequently Asked Questions

What is the IUPAC name of (1S,6S,8aR)-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol?
The IUPAC name of (1S,6S,8aR)-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol (CID 10609832) is (1S,6S,8aR)-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol.
What is the SMILES notation for (1S,6S,8aR)-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol?
The canonical SMILES for (1S,6S,8aR)-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol is O[C@@H]1C=C2CCC[C@H](O)[C@@]2(C(F)(F)F)CC1.
What is the InChIKey of (1S,6S,8aR)-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol?
The InChIKey is ZJRSYMDPVOREKZ-LPEHRKFASA-N. The full InChI is InChI=1S/C11H15F3O2/c12-11(13,14)10-5-4-8(15)6-7(10)2-1-3-9(10)16/h6,8-9,15-16H,1-5H2/t8-,9-,10+/m0/s1.
What are the key properties of (1S,6S,8aR)-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol?
(1S,6S,8aR)-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol has a molecular weight of 236.23 g/mol, XLogP of 2.16, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,8aR)-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol is sourced from PubChem (CID 10609832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).