7-ethenyl-1,1,4a,8-tetramethyl-3,4,4b,5,8a,9,10,10a-octahydrophenanthrene-2,6-dione

C20H28O2 — CID 14864253

IUPAC7-ethenyl-1,1,4a,8-tetramethyl-3,4,4b,5,8a,9,10,10a-octahydrophenanthrene-2,6-dione
SMILESC=CC1=C(C)C2CCC3C(C)(C)C(=O)CCC3(C)C2CC1=O
InChIInChI=1S/C20H28O2/c1-6-13-12(2)14-7-8-17-19(3,4)18(22)9-10-20(17,5)15(14)11-16(13)21/h6,14-15,17H,1,7-11H2,2-5H3
InChIKeyBBORETXATUMGEZ-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.50
Rot. Bonds1

About 7-ethenyl-1,1,4a,8-tetramethyl-3,4,4b,5,8a,9,10,10a-octahydrophenanthrene-2,6-dione

7-ethenyl-1,1,4a,8-tetramethyl-3,4,4b,5,8a,9,10,10a-octahydrophenanthrene-2,6-dione (PubChem CID 14864253) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 7-ethenyl-1,1,4a,8-tetramethyl-3,4,4b,5,8a,9,10,10a-octahydrophenanthrene-2,6-dione.

Molecular Properties

Compound Name7-ethenyl-1,1,4a,8-tetramethyl-3,4,4b,5,8a,9,10,10a-octahydrophenanthrene-2,6-dione
PubChem CID14864253
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name7-ethenyl-1,1,4a,8-tetramethyl-3,4,4b,5,8a,9,10,10a-octahydrophenanthrene-2,6-dione
SMILESC=CC1=C(C)C2CCC3C(C)(C)C(=O)CCC3(C)C2CC1=O
InChIInChI=1S/C20H28O2/c1-6-13-12(2)14-7-8-17-19(3,4)18(22)9-10-20(17,5)15(14)11-16(13)21/h6,14-15,17H,1,7-11H2,2-5H3
InChIKeyBBORETXATUMGEZ-UHFFFAOYSA-N
XLogP4.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-ethenyl-1,1,4a,8-tetramethyl-3,4,4b,5,8a,9,10,10a-octahydrophenanthrene-2,6-dione with MolForge

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Related Compounds

1-ethyl-4b,8,8-trimethyl-7-oxo-2,3,4,4a,5,6,8a,9,10,10a-decahydro-1H-phenanthrene-2-carbaldehyde
CID 58231607
(3S,4aS,6aR,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
CID 100918282
(5S,8R,9S,10R,13S,14R,17S)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-2,5,6,7,8,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124522756
(5R,8R,9S,10R,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-2,5,6,7,8,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124928693
(5R,8R,9S,10R,13S,14R,17S)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-2,5,6,7,8,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124522754
(8R,9S,10R,14R,17S)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-2,5,6,7,8,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 90470337
(2R,3S,4aS,10aR)-3-ethenyl-2-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
CID 100932618
(5S)-5-[(3S,3aR,5aR,9aR)-3a,6,6,9a-tetramethyl-7-oxo-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-5-methyloxolan-2-one
CID 122473556
(3R,4aS,6aS,10aR,10bR)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
CID 162877431
(5R,8R,9S,10R,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162877162
(4aS,4bR,6S,7R,10aS)-7-ethenyl-6-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one
CID 163030361
(4aR,5S,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one
CID 162903608

Frequently Asked Questions

What is the IUPAC name of 7-ethenyl-1,1,4a,8-tetramethyl-3,4,4b,5,8a,9,10,10a-octahydrophenanthrene-2,6-dione?
The IUPAC name of 7-ethenyl-1,1,4a,8-tetramethyl-3,4,4b,5,8a,9,10,10a-octahydrophenanthrene-2,6-dione (CID 14864253) is 7-ethenyl-1,1,4a,8-tetramethyl-3,4,4b,5,8a,9,10,10a-octahydrophenanthrene-2,6-dione.
What is the SMILES notation for 7-ethenyl-1,1,4a,8-tetramethyl-3,4,4b,5,8a,9,10,10a-octahydrophenanthrene-2,6-dione?
The canonical SMILES for 7-ethenyl-1,1,4a,8-tetramethyl-3,4,4b,5,8a,9,10,10a-octahydrophenanthrene-2,6-dione is C=CC1=C(C)C2CCC3C(C)(C)C(=O)CCC3(C)C2CC1=O.
What is the InChIKey of 7-ethenyl-1,1,4a,8-tetramethyl-3,4,4b,5,8a,9,10,10a-octahydrophenanthrene-2,6-dione?
The InChIKey is BBORETXATUMGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2/c1-6-13-12(2)14-7-8-17-19(3,4)18(22)9-10-20(17,5)15(14)11-16(13)21/h6,14-15,17H,1,7-11H2,2-5H3.
What are the key properties of 7-ethenyl-1,1,4a,8-tetramethyl-3,4,4b,5,8a,9,10,10a-octahydrophenanthrene-2,6-dione?
7-ethenyl-1,1,4a,8-tetramethyl-3,4,4b,5,8a,9,10,10a-octahydrophenanthrene-2,6-dione has a molecular weight of 300.44 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenyl-1,1,4a,8-tetramethyl-3,4,4b,5,8a,9,10,10a-octahydrophenanthrene-2,6-dione is sourced from PubChem (CID 14864253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).