(3aS,3bR,6aR,7aS)-4,4,6a-trimethyl-3-methylidene-2,3a,3b,6,7,7a-hexahydro-1H-cyclopenta[a]pentalen-5-one

C15H22O — CID 71813924

IUPAC(3aS,3bR,6aR,7aS)-4,4,6a-trimethyl-3-methylidene-2,3a,3b,6,7,7a-hexahydro-1H-cyclopenta[a]pentalen-5-one
SMILESC=C1CC[C@H]2C[C@]3(C)CC(=O)C(C)(C)[C@@H]3[C@@H]12
InChIInChI=1S/C15H22O/c1-9-5-6-10-7-15(4)8-11(16)14(2,3)13(15)12(9)10/h10,12-13H,1,5-8H2,2-4H3/t10-,12-,13-,15+/m0/s1
InChIKeyZTJUHNVXMKCNRG-GZCFXPHUSA-N
MW218.34 g/mol
LogP3.59
Rot. Bonds

About (3aS,3bR,6aR,7aS)-4,4,6a-trimethyl-3-methylidene-2,3a,3b,6,7,7a-hexahydro-1H-cyclopenta[a]pentalen-5-one

(3aS,3bR,6aR,7aS)-4,4,6a-trimethyl-3-methylidene-2,3a,3b,6,7,7a-hexahydro-1H-cyclopenta[a]pentalen-5-one (PubChem CID 71813924) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (3aS,3bR,6aR,7aS)-4,4,6a-trimethyl-3-methylidene-2,3a,3b,6,7,7a-hexahydro-1H-cyclopenta[a]pentalen-5-one.

Molecular Properties

Compound Name(3aS,3bR,6aR,7aS)-4,4,6a-trimethyl-3-methylidene-2,3a,3b,6,7,7a-hexahydro-1H-cyclopenta[a]pentalen-5-one
PubChem CID71813924
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(3aS,3bR,6aR,7aS)-4,4,6a-trimethyl-3-methylidene-2,3a,3b,6,7,7a-hexahydro-1H-cyclopenta[a]pentalen-5-one
SMILESC=C1CC[C@H]2C[C@]3(C)CC(=O)C(C)(C)[C@@H]3[C@@H]12
InChIInChI=1S/C15H22O/c1-9-5-6-10-7-15(4)8-11(16)14(2,3)13(15)12(9)10/h10,12-13H,1,5-8H2,2-4H3/t10-,12-,13-,15+/m0/s1
InChIKeyZTJUHNVXMKCNRG-GZCFXPHUSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aS,3bR,6aR,7aS)-4,4,6a-trimethyl-3-methylidene-2,3a,3b,6,7,7a-hexahydro-1H-cyclopenta[a]pentalen-5-one with MolForge

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Related Compounds

[(3aR,3bS,6aR,7aR)-6a-methyl-3-methylidene-4-(methylsulfonyloxymethyl)-1,2,3a,3b,5,6,7,7a-octahydrocyclopenta[a]pentalen-4-yl]methyl methanesulfonate
CID 10938037
methane;(2R,6R)-1-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 143337545
(3aR,3bR,6aR,7R,7aR)-4,4,7-trimethyl-3-methylidene-2,3a,3b,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene
CID 12047285
(3aR,7aR)-4,4-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one
CID 130815756
2,2-dimethyl-3-methylidenecyclopentan-1-one
CID 130031210
8,8-dimethyl-2-methylidene-7-methylsulfanylbicyclo[3.2.1]octan-6-one
CID 16752846
(3R,5S,8R,9S,10R,13S,14S)-3-[(Z)-2-(azetidin-3-yl)ethenyl]-5-hydroxy-10,13-dimethyl-7-methylidene-1,2,3,4,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 24764810
(4R)-4-bromo-3,3-dimethyl-2-methylidenecyclohexan-1-one
CID 132551745
1,7,7-trimethyl-5-methylidenebicyclo[2.2.1]heptan-2-one
CID 71400479
4,12,12-trimethyl-9-methylidenetricyclo[8.2.0.04,6]dodecan-5-one
CID 14697674
(3S,3aR,4S,6R,9bR)-4,6-dihydroxy-3,6-dimethyl-9-methylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 10515893
1-methyl-2-methylidenecyclobutane
CID 20800914

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,6aR,7aS)-4,4,6a-trimethyl-3-methylidene-2,3a,3b,6,7,7a-hexahydro-1H-cyclopenta[a]pentalen-5-one?
The IUPAC name of (3aS,3bR,6aR,7aS)-4,4,6a-trimethyl-3-methylidene-2,3a,3b,6,7,7a-hexahydro-1H-cyclopenta[a]pentalen-5-one (CID 71813924) is (3aS,3bR,6aR,7aS)-4,4,6a-trimethyl-3-methylidene-2,3a,3b,6,7,7a-hexahydro-1H-cyclopenta[a]pentalen-5-one.
What is the SMILES notation for (3aS,3bR,6aR,7aS)-4,4,6a-trimethyl-3-methylidene-2,3a,3b,6,7,7a-hexahydro-1H-cyclopenta[a]pentalen-5-one?
The canonical SMILES for (3aS,3bR,6aR,7aS)-4,4,6a-trimethyl-3-methylidene-2,3a,3b,6,7,7a-hexahydro-1H-cyclopenta[a]pentalen-5-one is C=C1CC[C@H]2C[C@]3(C)CC(=O)C(C)(C)[C@@H]3[C@@H]12.
What is the InChIKey of (3aS,3bR,6aR,7aS)-4,4,6a-trimethyl-3-methylidene-2,3a,3b,6,7,7a-hexahydro-1H-cyclopenta[a]pentalen-5-one?
The InChIKey is ZTJUHNVXMKCNRG-GZCFXPHUSA-N. The full InChI is InChI=1S/C15H22O/c1-9-5-6-10-7-15(4)8-11(16)14(2,3)13(15)12(9)10/h10,12-13H,1,5-8H2,2-4H3/t10-,12-,13-,15+/m0/s1.
What are the key properties of (3aS,3bR,6aR,7aS)-4,4,6a-trimethyl-3-methylidene-2,3a,3b,6,7,7a-hexahydro-1H-cyclopenta[a]pentalen-5-one?
(3aS,3bR,6aR,7aS)-4,4,6a-trimethyl-3-methylidene-2,3a,3b,6,7,7a-hexahydro-1H-cyclopenta[a]pentalen-5-one has a molecular weight of 218.34 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,6aR,7aS)-4,4,6a-trimethyl-3-methylidene-2,3a,3b,6,7,7a-hexahydro-1H-cyclopenta[a]pentalen-5-one is sourced from PubChem (CID 71813924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).