7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one

C19H28O — CID 162848532

IUPAC7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one
SMILESC=CC1(C)CCC2C(=CCC3C(C)C(=O)CCC23C)C1
InChIInChI=1S/C19H28O/c1-5-18(3)10-8-16-14(12-18)6-7-15-13(2)17(20)9-11-19(15,16)4/h5-6,13,15-16H,1,7-12H2,2-4H3
InChIKeyFEOSIJADJCOZRB-UHFFFAOYSA-N
MW272.43 g/mol
LogP4.93
Rot. Bonds1

About 7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one

7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one (PubChem CID 162848532) has the molecular formula C19H28O and a molecular weight of 272.43 g/mol. Its IUPAC name is 7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one.

Molecular Properties

Compound Name7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one
PubChem CID162848532
Molecular FormulaC19H28O
Molecular Weight272.43 g/mol
Exact Mass272.21
IUPAC Name7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one
SMILESC=CC1(C)CCC2C(=CCC3C(C)C(=O)CCC23C)C1
InChIInChI=1S/C19H28O/c1-5-18(3)10-8-16-14(12-18)6-7-15-13(2)17(20)9-11-19(15,16)4/h5-6,13,15-16H,1,7-12H2,2-4H3
InChIKeyFEOSIJADJCOZRB-UHFFFAOYSA-N
XLogP4.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one with MolForge

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Related Compounds

(1S,4aR,4bR,7R,10R,10aS)-7-ethenyl-10-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one
CID 177472316
[(1R,4aS,4bS,7S,10aS)-7-ethenyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthren-1-yl]methanol
CID 101288119
(2S,4aS,4bR,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene
CID 102043795
(1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 22092
[(1R,4aS,4bS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methanol
CID 100956191
(1S,2S,4aS,4bR,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol
CID 102318640
(1R,2S,4aR,4bS,7S,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol
CID 14138914
[(1R,4aR,4bR,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl methanesulfonate
CID 10021838
(1R,2R,5R,9S,12R,16R)-5-ethenyl-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-11,13-dione
CID 163078252
17-ethyl-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 123815227
(1R,4aR,4bR,7R,10R,10aR)-7-ethenyl-10-hydroxy-1,4a,7-trimethyl-2-oxo-3,4,4b,5,6,8,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 162842145
3-[[(1S,4aS,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3-oxopropanoic acid
CID 162975474

Frequently Asked Questions

What is the IUPAC name of 7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one?
The IUPAC name of 7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one (CID 162848532) is 7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one.
What is the SMILES notation for 7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one?
The canonical SMILES for 7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one is C=CC1(C)CCC2C(=CCC3C(C)C(=O)CCC23C)C1.
What is the InChIKey of 7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one?
The InChIKey is FEOSIJADJCOZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O/c1-5-18(3)10-8-16-14(12-18)6-7-15-13(2)17(20)9-11-19(15,16)4/h5-6,13,15-16H,1,7-12H2,2-4H3.
What are the key properties of 7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one?
7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one has a molecular weight of 272.43 g/mol, XLogP of 4.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-1H-phenanthren-2-one is sourced from PubChem (CID 162848532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).