3-[(6aR)-4-ethyl-3,6a,8,11a-tetramethyl-1,2,4,4a,5,6,7,8,9,10,11,11b-dodecahydrocyclohepta[a]naphthalen-3-yl]butan-2-one

C25H44O — CID 155751320

IUPAC3-[(6aR)-4-ethyl-3,6a,8,11a-tetramethyl-1,2,4,4a,5,6,7,8,9,10,11,11b-dodecahydrocyclohepta[a]naphthalen-3-yl]butan-2-one
SMILESCCC1C2CC[C@]3(C)CC(C)CCCC3(C)C2CCC1(C)C(C)C(C)=O
InChIInChI=1S/C25H44O/c1-8-21-20-11-14-23(5)16-17(2)10-9-13-25(23,7)22(20)12-15-24(21,6)18(3)19(4)26/h17-18,20-22H,8-16H2,1-7H3/t17?,18?,20?,21?,22?,23-,24?,25?/m1/s1
InChIKeyQUXJNFXIYAIIGX-VNMILRJGSA-N
MW360.63 g/mol
LogP7.29
Rot. Bonds3

About 3-[(6aR)-4-ethyl-3,6a,8,11a-tetramethyl-1,2,4,4a,5,6,7,8,9,10,11,11b-dodecahydrocyclohepta[a]naphthalen-3-yl]butan-2-one

3-[(6aR)-4-ethyl-3,6a,8,11a-tetramethyl-1,2,4,4a,5,6,7,8,9,10,11,11b-dodecahydrocyclohepta[a]naphthalen-3-yl]butan-2-one (PubChem CID 155751320) has the molecular formula C25H44O and a molecular weight of 360.63 g/mol. Its IUPAC name is 3-[(6aR)-4-ethyl-3,6a,8,11a-tetramethyl-1,2,4,4a,5,6,7,8,9,10,11,11b-dodecahydrocyclohepta[a]naphthalen-3-yl]butan-2-one.

Molecular Properties

Compound Name3-[(6aR)-4-ethyl-3,6a,8,11a-tetramethyl-1,2,4,4a,5,6,7,8,9,10,11,11b-dodecahydrocyclohepta[a]naphthalen-3-yl]butan-2-one
PubChem CID155751320
Molecular FormulaC25H44O
Molecular Weight360.63 g/mol
Exact Mass360.34
IUPAC Name3-[(6aR)-4-ethyl-3,6a,8,11a-tetramethyl-1,2,4,4a,5,6,7,8,9,10,11,11b-dodecahydrocyclohepta[a]naphthalen-3-yl]butan-2-one
SMILESCCC1C2CC[C@]3(C)CC(C)CCCC3(C)C2CCC1(C)C(C)C(C)=O
InChIInChI=1S/C25H44O/c1-8-21-20-11-14-23(5)16-17(2)10-9-13-25(23,7)22(20)12-15-24(21,6)18(3)19(4)26/h17-18,20-22H,8-16H2,1-7H3/t17?,18?,20?,21?,22?,23-,24?,25?/m1/s1
InChIKeyQUXJNFXIYAIIGX-VNMILRJGSA-N
XLogP7.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.63
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-[(6aR)-4-ethyl-3,6a,8,11a-tetramethyl-1,2,4,4a,5,6,7,8,9,10,11,11b-dodecahydrocyclohepta[a]naphthalen-3-yl]butan-2-one with MolForge

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Related Compounds

1-(3,5,10,13-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 142612928
methane;1-[(8R)-2,6,8,17-tetramethyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]prop-2-en-1-ol
CID 155751174
6a,8,10a,12a-tetramethyl-1-prop-1-en-2-yl-2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydro-1H-chrysene;ethane
CID 155752383
[2-[(5R,8S,9R,10R,13R,14S,17R)-17-hydroxy-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11890305
1-(1,2-dimethylcyclohexyl)-1,3-dimethylcyclohexane
CID 173230586
[(3R)-1-(acetyloxymethyl)-3-methylcyclohexyl]methyl acetate
CID 168973953
(3R,5S)-5,10,13,17,17-pentamethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 171068696
1,3-dimethylcyclohexane-1-carboxamide
CID 71434485
1,3-dimethylcyclohexane-1-carboxylic acid;gallane
CID 173230455
(4R)-4-[(5S,10R,13R)-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 143398918
ethane;3-ethyl-5,10,13-trimethyl-17-(2-methylprop-2-enyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 142566751
1-bromo-3-methyl-1-propan-2-ylcyclohexane
CID 70545857

Frequently Asked Questions

What is the IUPAC name of 3-[(6aR)-4-ethyl-3,6a,8,11a-tetramethyl-1,2,4,4a,5,6,7,8,9,10,11,11b-dodecahydrocyclohepta[a]naphthalen-3-yl]butan-2-one?
The IUPAC name of 3-[(6aR)-4-ethyl-3,6a,8,11a-tetramethyl-1,2,4,4a,5,6,7,8,9,10,11,11b-dodecahydrocyclohepta[a]naphthalen-3-yl]butan-2-one (CID 155751320) is 3-[(6aR)-4-ethyl-3,6a,8,11a-tetramethyl-1,2,4,4a,5,6,7,8,9,10,11,11b-dodecahydrocyclohepta[a]naphthalen-3-yl]butan-2-one.
What is the SMILES notation for 3-[(6aR)-4-ethyl-3,6a,8,11a-tetramethyl-1,2,4,4a,5,6,7,8,9,10,11,11b-dodecahydrocyclohepta[a]naphthalen-3-yl]butan-2-one?
The canonical SMILES for 3-[(6aR)-4-ethyl-3,6a,8,11a-tetramethyl-1,2,4,4a,5,6,7,8,9,10,11,11b-dodecahydrocyclohepta[a]naphthalen-3-yl]butan-2-one is CCC1C2CC[C@]3(C)CC(C)CCCC3(C)C2CCC1(C)C(C)C(C)=O.
What is the InChIKey of 3-[(6aR)-4-ethyl-3,6a,8,11a-tetramethyl-1,2,4,4a,5,6,7,8,9,10,11,11b-dodecahydrocyclohepta[a]naphthalen-3-yl]butan-2-one?
The InChIKey is QUXJNFXIYAIIGX-VNMILRJGSA-N. The full InChI is InChI=1S/C25H44O/c1-8-21-20-11-14-23(5)16-17(2)10-9-13-25(23,7)22(20)12-15-24(21,6)18(3)19(4)26/h17-18,20-22H,8-16H2,1-7H3/t17?,18?,20?,21?,22?,23-,24?,25?/m1/s1.
What are the key properties of 3-[(6aR)-4-ethyl-3,6a,8,11a-tetramethyl-1,2,4,4a,5,6,7,8,9,10,11,11b-dodecahydrocyclohepta[a]naphthalen-3-yl]butan-2-one?
3-[(6aR)-4-ethyl-3,6a,8,11a-tetramethyl-1,2,4,4a,5,6,7,8,9,10,11,11b-dodecahydrocyclohepta[a]naphthalen-3-yl]butan-2-one has a molecular weight of 360.63 g/mol, XLogP of 7.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR)-4-ethyl-3,6a,8,11a-tetramethyl-1,2,4,4a,5,6,7,8,9,10,11,11b-dodecahydrocyclohepta[a]naphthalen-3-yl]butan-2-one is sourced from PubChem (CID 155751320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).