4a-ethyl-7-hydroxy-1,3,4,9-tetrahydrophenanthren-2-one

C16H18O2 — CID 68830167

IUPAC4a-ethyl-7-hydroxy-1,3,4,9-tetrahydrophenanthren-2-one
SMILESCCC12CCC(=O)CC1=CCc1cc(O)ccc12
InChIInChI=1S/C16H18O2/c1-2-16-8-7-14(18)10-12(16)4-3-11-9-13(17)5-6-15(11)16/h4-6,9,17H,2-3,7-8,10H2,1H3
InChIKeyQUSMHTHAXPPWDQ-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.28
Rot. Bonds1

About 4a-ethyl-7-hydroxy-1,3,4,9-tetrahydrophenanthren-2-one

4a-ethyl-7-hydroxy-1,3,4,9-tetrahydrophenanthren-2-one (PubChem CID 68830167) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 4a-ethyl-7-hydroxy-1,3,4,9-tetrahydrophenanthren-2-one.

Molecular Properties

Compound Name4a-ethyl-7-hydroxy-1,3,4,9-tetrahydrophenanthren-2-one
PubChem CID68830167
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name4a-ethyl-7-hydroxy-1,3,4,9-tetrahydrophenanthren-2-one
SMILESCCC12CCC(=O)CC1=CCc1cc(O)ccc12
InChIInChI=1S/C16H18O2/c1-2-16-8-7-14(18)10-12(16)4-3-11-9-13(17)5-6-15(11)16/h4-6,9,17H,2-3,7-8,10H2,1H3
InChIKeyQUSMHTHAXPPWDQ-UHFFFAOYSA-N
XLogP3.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4aR,10aS)-7-hydroxy-4a-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
CID 68581610
13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one;13-hydroxy-2-propyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-one
CID 161164351
(4aR)-7-hydroxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one
CID 68857927
7-hydroxy-3a,9b-dimethyl-1,2,4,5-tetrahydrocyclopenta[a]naphthalen-3-one
CID 12702349
(9R,13R,16S)-9-ethyl-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
CID 156531418
6-ethyl-6-(2-ethyl-4-hydroxyphenyl)-5,7,8,9-tetrahydrobenzo[7]annulen-2-ol
CID 68733185
(2S,4aR,10aR)-4a-ethyl-2,7-dihydroxy-1,2,4,9,10,10a-hexahydrophenanthren-3-one
CID 25258385
(3R,4aR,10aR)-4a-ethyl-3,7-dihydroxy-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthren-2-one
CID 58742307
(3S,4aR,10aR)-3-bromo-4a-ethyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one
CID 25258383
1-(hydroxymethyl)-2,3-dihydroindene-1,5-diol
CID 105438625
(1S,10S)-5-hydroxytetracyclo[7.5.1.01,10.02,7]pentadeca-2(7),3,5-trien-12-one
CID 163610308
1-[(4-hydroxyphenyl)methyl]-1-methyl-2,3-dihydroinden-5-ol
CID 162670528

Frequently Asked Questions

What is the IUPAC name of 4a-ethyl-7-hydroxy-1,3,4,9-tetrahydrophenanthren-2-one?
The IUPAC name of 4a-ethyl-7-hydroxy-1,3,4,9-tetrahydrophenanthren-2-one (CID 68830167) is 4a-ethyl-7-hydroxy-1,3,4,9-tetrahydrophenanthren-2-one.
What is the SMILES notation for 4a-ethyl-7-hydroxy-1,3,4,9-tetrahydrophenanthren-2-one?
The canonical SMILES for 4a-ethyl-7-hydroxy-1,3,4,9-tetrahydrophenanthren-2-one is CCC12CCC(=O)CC1=CCc1cc(O)ccc12.
What is the InChIKey of 4a-ethyl-7-hydroxy-1,3,4,9-tetrahydrophenanthren-2-one?
The InChIKey is QUSMHTHAXPPWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c1-2-16-8-7-14(18)10-12(16)4-3-11-9-13(17)5-6-15(11)16/h4-6,9,17H,2-3,7-8,10H2,1H3.
What are the key properties of 4a-ethyl-7-hydroxy-1,3,4,9-tetrahydrophenanthren-2-one?
4a-ethyl-7-hydroxy-1,3,4,9-tetrahydrophenanthren-2-one has a molecular weight of 242.32 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-ethyl-7-hydroxy-1,3,4,9-tetrahydrophenanthren-2-one is sourced from PubChem (CID 68830167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).