(4aR,5R)-5-ethynyl-5-hydroxy-4a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-naphthalen-2-one

C13H13F3O2 — CID 15819402

IUPAC(4aR,5R)-5-ethynyl-5-hydroxy-4a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-naphthalen-2-one
SMILESC#C[C@]1(O)CCCC2=CC(=O)CC[C@@]21C(F)(F)F
InChIInChI=1S/C13H13F3O2/c1-2-11(18)6-3-4-9-8-10(17)5-7-12(9,11)13(14,15)16/h1,8,18H,3-7H2/t11-,12+/m0/s1
InChIKeyMDPMZXQWCOEESV-NWDGAFQWSA-N
MW258.24 g/mol
LogP2.37
Rot. Bonds

About (4aR,5R)-5-ethynyl-5-hydroxy-4a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-naphthalen-2-one

(4aR,5R)-5-ethynyl-5-hydroxy-4a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-naphthalen-2-one (PubChem CID 15819402) has the molecular formula C13H13F3O2 and a molecular weight of 258.24 g/mol. Its IUPAC name is (4aR,5R)-5-ethynyl-5-hydroxy-4a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-naphthalen-2-one.

Molecular Properties

Compound Name(4aR,5R)-5-ethynyl-5-hydroxy-4a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-naphthalen-2-one
PubChem CID15819402
Molecular FormulaC13H13F3O2
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Name(4aR,5R)-5-ethynyl-5-hydroxy-4a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-naphthalen-2-one
SMILESC#C[C@]1(O)CCCC2=CC(=O)CC[C@@]21C(F)(F)F
InChIInChI=1S/C13H13F3O2/c1-2-11(18)6-3-4-9-8-10(17)5-7-12(9,11)13(14,15)16/h1,8,18H,3-7H2/t11-,12+/m0/s1
InChIKeyMDPMZXQWCOEESV-NWDGAFQWSA-N
XLogP2.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4a-hydroxy-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 22950908
(7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-7,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18595696
(9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89336606
2-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)acetonitrile
CID 10583394
(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-10,17-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 169433328
(8S,9R,10S,13R,14R,17R)-17-ethynyl-10-hydroperoxy-17-hydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124936512
4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11401118
(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylic acid
CID 13094704
2-(1-hydroxy-7a-methyl-5-oxo-2,3,6,7-tetrahydroinden-1-yl)ethynyl thiohypoiodite
CID 143797681
(8S,10S,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125034741
(4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 7000123
2-oxo-4,5,6,7,8,9-hexahydro-3H-benzo[7]annulene-4a-carbonitrile
CID 101229953

Frequently Asked Questions

What is the IUPAC name of (4aR,5R)-5-ethynyl-5-hydroxy-4a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-naphthalen-2-one?
The IUPAC name of (4aR,5R)-5-ethynyl-5-hydroxy-4a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-naphthalen-2-one (CID 15819402) is (4aR,5R)-5-ethynyl-5-hydroxy-4a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-naphthalen-2-one.
What is the SMILES notation for (4aR,5R)-5-ethynyl-5-hydroxy-4a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-naphthalen-2-one?
The canonical SMILES for (4aR,5R)-5-ethynyl-5-hydroxy-4a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-naphthalen-2-one is C#C[C@]1(O)CCCC2=CC(=O)CC[C@@]21C(F)(F)F.
What is the InChIKey of (4aR,5R)-5-ethynyl-5-hydroxy-4a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-naphthalen-2-one?
The InChIKey is MDPMZXQWCOEESV-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H13F3O2/c1-2-11(18)6-3-4-9-8-10(17)5-7-12(9,11)13(14,15)16/h1,8,18H,3-7H2/t11-,12+/m0/s1.
What are the key properties of (4aR,5R)-5-ethynyl-5-hydroxy-4a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-naphthalen-2-one?
(4aR,5R)-5-ethynyl-5-hydroxy-4a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-naphthalen-2-one has a molecular weight of 258.24 g/mol, XLogP of 2.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R)-5-ethynyl-5-hydroxy-4a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-naphthalen-2-one is sourced from PubChem (CID 15819402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).