3-ethyl-4-(1-hydroxy-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-4-methylcyclohex-2-en-1-one

C20H32O2 — CID 143782802

IUPAC3-ethyl-4-(1-hydroxy-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-4-methylcyclohex-2-en-1-one
SMILESCCC1=CC(=O)CCC1(C)C1CCC2(C)C(O)CCC2C1C
InChIInChI=1S/C20H32O2/c1-5-14-12-15(21)8-10-19(14,3)17-9-11-20(4)16(13(17)2)6-7-18(20)22/h12-13,16-18,22H,5-11H2,1-4H3
InChIKeyYPNIQQPOYNUHIO-UHFFFAOYSA-N
MW304.47 g/mol
LogP4.52
Rot. Bonds2

About 3-ethyl-4-(1-hydroxy-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-4-methylcyclohex-2-en-1-one

3-ethyl-4-(1-hydroxy-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-4-methylcyclohex-2-en-1-one (PubChem CID 143782802) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 3-ethyl-4-(1-hydroxy-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-4-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-ethyl-4-(1-hydroxy-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-4-methylcyclohex-2-en-1-one
PubChem CID143782802
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name3-ethyl-4-(1-hydroxy-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-4-methylcyclohex-2-en-1-one
SMILESCCC1=CC(=O)CCC1(C)C1CCC2(C)C(O)CCC2C1C
InChIInChI=1S/C20H32O2/c1-5-14-12-15(21)8-10-19(14,3)17-9-11-20(4)16(13(17)2)6-7-18(20)22/h12-13,16-18,22H,5-11H2,1-4H3
InChIKeyYPNIQQPOYNUHIO-UHFFFAOYSA-N
XLogP4.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-ethyl-4-(1-hydroxy-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-4-methylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8R,9S,10R,13S,14S,17S)-6-ethyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 171351009
(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7985137
(8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162931702
(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 638016
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6013
(8R,9S,10S,13R,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 40785050
(9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 135012819
(17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432567
(10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane
CID 143378704
(6R,9S,10R,13S,14S,17S)-6,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 76973615
actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59877657
(7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-7,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70584995

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(1-hydroxy-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-4-methylcyclohex-2-en-1-one?
The IUPAC name of 3-ethyl-4-(1-hydroxy-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-4-methylcyclohex-2-en-1-one (CID 143782802) is 3-ethyl-4-(1-hydroxy-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-4-methylcyclohex-2-en-1-one.
What is the SMILES notation for 3-ethyl-4-(1-hydroxy-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-4-methylcyclohex-2-en-1-one?
The canonical SMILES for 3-ethyl-4-(1-hydroxy-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-4-methylcyclohex-2-en-1-one is CCC1=CC(=O)CCC1(C)C1CCC2(C)C(O)CCC2C1C.
What is the InChIKey of 3-ethyl-4-(1-hydroxy-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-4-methylcyclohex-2-en-1-one?
The InChIKey is YPNIQQPOYNUHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-5-14-12-15(21)8-10-19(14,3)17-9-11-20(4)16(13(17)2)6-7-18(20)22/h12-13,16-18,22H,5-11H2,1-4H3.
What are the key properties of 3-ethyl-4-(1-hydroxy-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-4-methylcyclohex-2-en-1-one?
3-ethyl-4-(1-hydroxy-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-4-methylcyclohex-2-en-1-one has a molecular weight of 304.47 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(1-hydroxy-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-4-methylcyclohex-2-en-1-one is sourced from PubChem (CID 143782802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).