7,7-dimethyl-8-propyl-3,4,4a,4b,5,6,8,8a-octahydrophenanthren-2-one

C19H28O — CID 70915997

IUPAC7,7-dimethyl-8-propyl-3,4,4a,4b,5,6,8,8a-octahydrophenanthren-2-one
SMILESCCCC1C2C=CC3=CC(=O)CCC3C2CCC1(C)C
InChIInChI=1S/C19H28O/c1-4-5-18-17-8-6-13-12-14(20)7-9-15(13)16(17)10-11-19(18,2)3/h6,8,12,15-18H,4-5,7,9-11H2,1-3H3
InChIKeyCKGKCFPUFCUTFX-UHFFFAOYSA-N
MW272.43 g/mol
LogP4.93
Rot. Bonds2

About 7,7-dimethyl-8-propyl-3,4,4a,4b,5,6,8,8a-octahydrophenanthren-2-one

7,7-dimethyl-8-propyl-3,4,4a,4b,5,6,8,8a-octahydrophenanthren-2-one (PubChem CID 70915997) has the molecular formula C19H28O and a molecular weight of 272.43 g/mol. Its IUPAC name is 7,7-dimethyl-8-propyl-3,4,4a,4b,5,6,8,8a-octahydrophenanthren-2-one.

Molecular Properties

Compound Name7,7-dimethyl-8-propyl-3,4,4a,4b,5,6,8,8a-octahydrophenanthren-2-one
PubChem CID70915997
Molecular FormulaC19H28O
Molecular Weight272.43 g/mol
Exact Mass272.21
IUPAC Name7,7-dimethyl-8-propyl-3,4,4a,4b,5,6,8,8a-octahydrophenanthren-2-one
SMILESCCCC1C2C=CC3=CC(=O)CCC3C2CCC1(C)C
InChIInChI=1S/C19H28O/c1-4-5-18-17-8-6-13-12-14(20)7-9-15(13)16(17)10-11-19(18,2)3/h6,8,12,15-18H,4-5,7,9-11H2,1-3H3
InChIKeyCKGKCFPUFCUTFX-UHFFFAOYSA-N
XLogP4.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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

Analyze 7,7-dimethyl-8-propyl-3,4,4a,4b,5,6,8,8a-octahydrophenanthren-2-one with MolForge

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Related Compounds

17-ethyl-13-methyl-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 177036163
(8S,9S,10S,13S,14R,17S)-17-hydroxy-13-methyl-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124935692
2-[(13R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde
CID 175632081
(8R,9R,13S,17S)-17-acetyl-13-methyl-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 171812717
7-ethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile
CID 74389041
(13S)-13-ethylspiro[1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
CID 143827580
[(8R,9S,14S,17S)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 143974673
[(8R,9R,10R,13S,14R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124519404
(5S)-7'-ethyl-2-methylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-14'-one
CID 143827768
ethane;methane;(9R,13R,17R)-13-methyl-17-[(E)-5-methylhex-2-enyl]-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 145161349
(6R)-6-[(Z)-but-1-enyl]-7-cyclopropylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one
CID 143827800
(13S)-13-methylspiro[1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-3,4-didehydro-2H-furan]-3-one
CID 143827627

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-8-propyl-3,4,4a,4b,5,6,8,8a-octahydrophenanthren-2-one?
The IUPAC name of 7,7-dimethyl-8-propyl-3,4,4a,4b,5,6,8,8a-octahydrophenanthren-2-one (CID 70915997) is 7,7-dimethyl-8-propyl-3,4,4a,4b,5,6,8,8a-octahydrophenanthren-2-one.
What is the SMILES notation for 7,7-dimethyl-8-propyl-3,4,4a,4b,5,6,8,8a-octahydrophenanthren-2-one?
The canonical SMILES for 7,7-dimethyl-8-propyl-3,4,4a,4b,5,6,8,8a-octahydrophenanthren-2-one is CCCC1C2C=CC3=CC(=O)CCC3C2CCC1(C)C.
What is the InChIKey of 7,7-dimethyl-8-propyl-3,4,4a,4b,5,6,8,8a-octahydrophenanthren-2-one?
The InChIKey is CKGKCFPUFCUTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O/c1-4-5-18-17-8-6-13-12-14(20)7-9-15(13)16(17)10-11-19(18,2)3/h6,8,12,15-18H,4-5,7,9-11H2,1-3H3.
What are the key properties of 7,7-dimethyl-8-propyl-3,4,4a,4b,5,6,8,8a-octahydrophenanthren-2-one?
7,7-dimethyl-8-propyl-3,4,4a,4b,5,6,8,8a-octahydrophenanthren-2-one has a molecular weight of 272.43 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-8-propyl-3,4,4a,4b,5,6,8,8a-octahydrophenanthren-2-one is sourced from PubChem (CID 70915997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).