(4bR,7S,8aR)-4b-benzyl-7-hydroxy-6-oxo-7-(trifluoromethyl)-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxylic acid

C23H21F3O4 — CID 59243445

IUPAC(4bR,7S,8aR)-4b-benzyl-7-hydroxy-6-oxo-7-(trifluoromethyl)-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(C(F)(F)F)C(=O)C[C@@]21Cc1ccccc1
InChIInChI=1S/C23H21F3O4/c24-23(25,26)22(30)12-17-8-6-15-10-16(20(28)29)7-9-18(15)21(17,13-19(22)27)11-14-4-2-1-3-5-14/h1-5,7,9-10,17,30H,6,8,11-13H2,(H,28,29)/t17-,21-,22+/m1/s1
InChIKeyKUWAZQHPVNVDAU-YHYVQYDKSA-N
MW418.41 g/mol
LogP4.08
Rot. Bonds3

About (4bR,7S,8aR)-4b-benzyl-7-hydroxy-6-oxo-7-(trifluoromethyl)-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxylic acid

(4bR,7S,8aR)-4b-benzyl-7-hydroxy-6-oxo-7-(trifluoromethyl)-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxylic acid (PubChem CID 59243445) has the molecular formula C23H21F3O4 and a molecular weight of 418.41 g/mol. Its IUPAC name is (4bR,7S,8aR)-4b-benzyl-7-hydroxy-6-oxo-7-(trifluoromethyl)-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxylic acid.

Molecular Properties

Compound Name(4bR,7S,8aR)-4b-benzyl-7-hydroxy-6-oxo-7-(trifluoromethyl)-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxylic acid
PubChem CID59243445
Molecular FormulaC23H21F3O4
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC Name(4bR,7S,8aR)-4b-benzyl-7-hydroxy-6-oxo-7-(trifluoromethyl)-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(C(F)(F)F)C(=O)C[C@@]21Cc1ccccc1
InChIInChI=1S/C23H21F3O4/c24-23(25,26)22(30)12-17-8-6-15-10-16(20(28)29)7-9-18(15)21(17,13-19(22)27)11-14-4-2-1-3-5-14/h1-5,7,9-10,17,30H,6,8,11-13H2,(H,28,29)/t17-,21-,22+/m1/s1
InChIKeyKUWAZQHPVNVDAU-YHYVQYDKSA-N
XLogP4.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4bR,7S,8aR)-4b-benzyl-7-hydroxy-6-oxo-7-(trifluoromethyl)-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxylic acid?
The IUPAC name of (4bR,7S,8aR)-4b-benzyl-7-hydroxy-6-oxo-7-(trifluoromethyl)-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxylic acid (CID 59243445) is (4bR,7S,8aR)-4b-benzyl-7-hydroxy-6-oxo-7-(trifluoromethyl)-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxylic acid.
What is the SMILES notation for (4bR,7S,8aR)-4b-benzyl-7-hydroxy-6-oxo-7-(trifluoromethyl)-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxylic acid?
The canonical SMILES for (4bR,7S,8aR)-4b-benzyl-7-hydroxy-6-oxo-7-(trifluoromethyl)-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxylic acid is O=C(O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(C(F)(F)F)C(=O)C[C@@]21Cc1ccccc1.
What is the InChIKey of (4bR,7S,8aR)-4b-benzyl-7-hydroxy-6-oxo-7-(trifluoromethyl)-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxylic acid?
The InChIKey is KUWAZQHPVNVDAU-YHYVQYDKSA-N. The full InChI is InChI=1S/C23H21F3O4/c24-23(25,26)22(30)12-17-8-6-15-10-16(20(28)29)7-9-18(15)21(17,13-19(22)27)11-14-4-2-1-3-5-14/h1-5,7,9-10,17,30H,6,8,11-13H2,(H,28,29)/t17-,21-,22+/m1/s1.
What are the key properties of (4bR,7S,8aR)-4b-benzyl-7-hydroxy-6-oxo-7-(trifluoromethyl)-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxylic acid?
(4bR,7S,8aR)-4b-benzyl-7-hydroxy-6-oxo-7-(trifluoromethyl)-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxylic acid has a molecular weight of 418.41 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bR,7S,8aR)-4b-benzyl-7-hydroxy-6-oxo-7-(trifluoromethyl)-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxylic acid is sourced from PubChem (CID 59243445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).