(4bS,7S,8aS)-7-methyl-7-(4,4,4-trifluoro-1-hydroxybut-2-ynyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol

C19H21F3O2 — CID 102060275

IUPAC(4bS,7S,8aS)-7-methyl-7-(4,4,4-trifluoro-1-hydroxybut-2-ynyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol
SMILESC[C@]1(C(O)C#CC(F)(F)F)CC[C@@H]2c3ccc(O)cc3CC[C@H]2C1
InChIInChI=1S/C19H21F3O2/c1-18(17(24)7-9-19(20,21)22)8-6-16-13(11-18)3-2-12-10-14(23)4-5-15(12)16/h4-5,10,13,16-17,23-24H,2-3,6,8,11H2,1H3/t13-,16-,17?,18-/m0/s1
InChIKeyGCEHLIQGBSTENM-NDPYOVSOSA-N
MW338.37 g/mol
LogP4.16
Rot. Bonds1

About (4bS,7S,8aS)-7-methyl-7-(4,4,4-trifluoro-1-hydroxybut-2-ynyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol

(4bS,7S,8aS)-7-methyl-7-(4,4,4-trifluoro-1-hydroxybut-2-ynyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol (PubChem CID 102060275) has the molecular formula C19H21F3O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is (4bS,7S,8aS)-7-methyl-7-(4,4,4-trifluoro-1-hydroxybut-2-ynyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol.

Molecular Properties

Compound Name(4bS,7S,8aS)-7-methyl-7-(4,4,4-trifluoro-1-hydroxybut-2-ynyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol
PubChem CID102060275
Molecular FormulaC19H21F3O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name(4bS,7S,8aS)-7-methyl-7-(4,4,4-trifluoro-1-hydroxybut-2-ynyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol
SMILESC[C@]1(C(O)C#CC(F)(F)F)CC[C@@H]2c3ccc(O)cc3CC[C@H]2C1
InChIInChI=1S/C19H21F3O2/c1-18(17(24)7-9-19(20,21)22)8-6-16-13(11-18)3-2-12-10-14(23)4-5-15(12)16/h4-5,10,13,16-17,23-24H,2-3,6,8,11H2,1H3/t13-,16-,17?,18-/m0/s1
InChIKeyGCEHLIQGBSTENM-NDPYOVSOSA-N
XLogP4.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4bS,7S,8aS)-7-methyl-7-(4,4,4-trifluoro-1-hydroxybut-2-ynyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol with MolForge

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Related Compounds

7-(hydroxymethyl)-7-methyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol
CID 14409750
3'-ethynylspiro[5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-7,2'-oxirane]-2-ol
CID 123703346
(1R,2R,11S,14S,15R,16R)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-7,15,16-triol
CID 102601631
1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2,7-diol
CID 146232812
(8S)-7,7,8-trimethyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol
CID 58697889
(8R,9S,13S,14S)-16,16-dideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 22967916
13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 520471
(17S)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6432311
17-ethynyl-16-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 14728728
(8R,9S,13S,14S,16S,17S)-16-ethynyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 102318343
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol
CID 66850379
17,17-dimethyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-ol
CID 66806140

Frequently Asked Questions

What is the IUPAC name of (4bS,7S,8aS)-7-methyl-7-(4,4,4-trifluoro-1-hydroxybut-2-ynyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol?
The IUPAC name of (4bS,7S,8aS)-7-methyl-7-(4,4,4-trifluoro-1-hydroxybut-2-ynyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol (CID 102060275) is (4bS,7S,8aS)-7-methyl-7-(4,4,4-trifluoro-1-hydroxybut-2-ynyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol.
What is the SMILES notation for (4bS,7S,8aS)-7-methyl-7-(4,4,4-trifluoro-1-hydroxybut-2-ynyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol?
The canonical SMILES for (4bS,7S,8aS)-7-methyl-7-(4,4,4-trifluoro-1-hydroxybut-2-ynyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol is C[C@]1(C(O)C#CC(F)(F)F)CC[C@@H]2c3ccc(O)cc3CC[C@H]2C1.
What is the InChIKey of (4bS,7S,8aS)-7-methyl-7-(4,4,4-trifluoro-1-hydroxybut-2-ynyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol?
The InChIKey is GCEHLIQGBSTENM-NDPYOVSOSA-N. The full InChI is InChI=1S/C19H21F3O2/c1-18(17(24)7-9-19(20,21)22)8-6-16-13(11-18)3-2-12-10-14(23)4-5-15(12)16/h4-5,10,13,16-17,23-24H,2-3,6,8,11H2,1H3/t13-,16-,17?,18-/m0/s1.
What are the key properties of (4bS,7S,8aS)-7-methyl-7-(4,4,4-trifluoro-1-hydroxybut-2-ynyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol?
(4bS,7S,8aS)-7-methyl-7-(4,4,4-trifluoro-1-hydroxybut-2-ynyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol has a molecular weight of 338.37 g/mol, XLogP of 4.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,7S,8aS)-7-methyl-7-(4,4,4-trifluoro-1-hydroxybut-2-ynyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol is sourced from PubChem (CID 102060275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).