(2S,3'S,6'R)-3'-hydroxy-2',2',6'-trimethyl-7-(trifluoromethyl)spiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylic acid

C18H21F3O4 — CID 70686610

IUPAC(2S,3'S,6'R)-3'-hydroxy-2',2',6'-trimethyl-7-(trifluoromethyl)spiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylic acid
SMILESC[C@@H]1CC[C@H](O)C(C)(C)[C@]12Cc1cc(C(=O)O)cc(C(F)(F)F)c1O2
InChIInChI=1S/C18H21F3O4/c1-9-4-5-13(22)16(2,3)17(9)8-11-6-10(15(23)24)7-12(14(11)25-17)18(19,20)21/h6-7,9,13,22H,4-5,8H2,1-3H3,(H,23,24)/t9-,13+,17+/m1/s1
InChIKeyUWFPKTAVBDMQOD-JEIZZZKLSA-N
MW358.36 g/mol
LogP3.89
Rot. Bonds1

About (2S,3'S,6'R)-3'-hydroxy-2',2',6'-trimethyl-7-(trifluoromethyl)spiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylic acid

(2S,3'S,6'R)-3'-hydroxy-2',2',6'-trimethyl-7-(trifluoromethyl)spiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylic acid (PubChem CID 70686610) has the molecular formula C18H21F3O4 and a molecular weight of 358.36 g/mol. Its IUPAC name is (2S,3'S,6'R)-3'-hydroxy-2',2',6'-trimethyl-7-(trifluoromethyl)spiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylic acid.

Molecular Properties

Compound Name(2S,3'S,6'R)-3'-hydroxy-2',2',6'-trimethyl-7-(trifluoromethyl)spiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylic acid
PubChem CID70686610
Molecular FormulaC18H21F3O4
Molecular Weight358.36 g/mol
Exact Mass358.14
IUPAC Name(2S,3'S,6'R)-3'-hydroxy-2',2',6'-trimethyl-7-(trifluoromethyl)spiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylic acid
SMILESC[C@@H]1CC[C@H](O)C(C)(C)[C@]12Cc1cc(C(=O)O)cc(C(F)(F)F)c1O2
InChIInChI=1S/C18H21F3O4/c1-9-4-5-13(22)16(2,3)17(9)8-11-6-10(15(23)24)7-12(14(11)25-17)18(19,20)21/h6-7,9,13,22H,4-5,8H2,1-3H3,(H,23,24)/t9-,13+,17+/m1/s1
InChIKeyUWFPKTAVBDMQOD-JEIZZZKLSA-N
XLogP3.89
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3'S,6'R)-3'-hydroxy-2',2',6'-trimethyl-7-(trifluoromethyl)spiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylic acid?
The IUPAC name of (2S,3'S,6'R)-3'-hydroxy-2',2',6'-trimethyl-7-(trifluoromethyl)spiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylic acid (CID 70686610) is (2S,3'S,6'R)-3'-hydroxy-2',2',6'-trimethyl-7-(trifluoromethyl)spiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylic acid.
What is the SMILES notation for (2S,3'S,6'R)-3'-hydroxy-2',2',6'-trimethyl-7-(trifluoromethyl)spiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylic acid?
The canonical SMILES for (2S,3'S,6'R)-3'-hydroxy-2',2',6'-trimethyl-7-(trifluoromethyl)spiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylic acid is C[C@@H]1CC[C@H](O)C(C)(C)[C@]12Cc1cc(C(=O)O)cc(C(F)(F)F)c1O2.
What is the InChIKey of (2S,3'S,6'R)-3'-hydroxy-2',2',6'-trimethyl-7-(trifluoromethyl)spiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylic acid?
The InChIKey is UWFPKTAVBDMQOD-JEIZZZKLSA-N. The full InChI is InChI=1S/C18H21F3O4/c1-9-4-5-13(22)16(2,3)17(9)8-11-6-10(15(23)24)7-12(14(11)25-17)18(19,20)21/h6-7,9,13,22H,4-5,8H2,1-3H3,(H,23,24)/t9-,13+,17+/m1/s1.
What are the key properties of (2S,3'S,6'R)-3'-hydroxy-2',2',6'-trimethyl-7-(trifluoromethyl)spiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylic acid?
(2S,3'S,6'R)-3'-hydroxy-2',2',6'-trimethyl-7-(trifluoromethyl)spiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylic acid has a molecular weight of 358.36 g/mol, XLogP of 3.89, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3'S,6'R)-3'-hydroxy-2',2',6'-trimethyl-7-(trifluoromethyl)spiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylic acid is sourced from PubChem (CID 70686610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).