(1R,6S,8aR)-1-ethynyl-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol

C13H15F3O2 — CID 10515474

IUPAC(1R,6S,8aR)-1-ethynyl-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol
SMILESC#C[C@]1(O)CCCC2=C[C@@H](O)CC[C@@]21C(F)(F)F
InChIInChI=1S/C13H15F3O2/c1-2-11(18)6-3-4-9-8-10(17)5-7-12(9,11)13(14,15)16/h1,8,10,17-18H,3-7H2/t10-,11-,12+/m0/s1
InChIKeyBUQXSOWPDYHACZ-SDDRHHMPSA-N
MW260.25 g/mol
LogP2.16
Rot. Bonds

About (1R,6S,8aR)-1-ethynyl-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol

(1R,6S,8aR)-1-ethynyl-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol (PubChem CID 10515474) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is (1R,6S,8aR)-1-ethynyl-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol.

Molecular Properties

Compound Name(1R,6S,8aR)-1-ethynyl-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol
PubChem CID10515474
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name(1R,6S,8aR)-1-ethynyl-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol
SMILESC#C[C@]1(O)CCCC2=C[C@@H](O)CC[C@@]21C(F)(F)F
InChIInChI=1S/C13H15F3O2/c1-2-11(18)6-3-4-9-8-10(17)5-7-12(9,11)13(14,15)16/h1,8,10,17-18H,3-7H2/t10-,11-,12+/m0/s1
InChIKeyBUQXSOWPDYHACZ-SDDRHHMPSA-N
XLogP2.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6S,8aR)-1-ethynyl-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol?
The IUPAC name of (1R,6S,8aR)-1-ethynyl-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol (CID 10515474) is (1R,6S,8aR)-1-ethynyl-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol.
What is the SMILES notation for (1R,6S,8aR)-1-ethynyl-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol?
The canonical SMILES for (1R,6S,8aR)-1-ethynyl-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol is C#C[C@]1(O)CCCC2=C[C@@H](O)CC[C@@]21C(F)(F)F.
What is the InChIKey of (1R,6S,8aR)-1-ethynyl-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol?
The InChIKey is BUQXSOWPDYHACZ-SDDRHHMPSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-2-11(18)6-3-4-9-8-10(17)5-7-12(9,11)13(14,15)16/h1,8,10,17-18H,3-7H2/t10-,11-,12+/m0/s1.
What are the key properties of (1R,6S,8aR)-1-ethynyl-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol?
(1R,6S,8aR)-1-ethynyl-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol has a molecular weight of 260.25 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 (1R,6S,8aR)-1-ethynyl-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol is sourced from PubChem (CID 10515474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).