2-[(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2,5,5-trimethylcyclohexane-1,3-dione

C17H24O2 — CID 134929847

IUPAC2-[(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2,5,5-trimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C)(C2=C[C@H]3CCC[C@H]3C2)C(=O)C1
InChIInChI=1S/C17H24O2/c1-16(2)9-14(18)17(3,15(19)10-16)13-7-11-5-4-6-12(11)8-13/h7,11-12H,4-6,8-10H2,1-3H3/t11-,12+/m1/s1
InChIKeyLRYIHAQGDQKOAD-NEPJUHHUSA-N
MW260.38 g/mol
LogP3.70
Rot. Bonds1

About 2-[(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2,5,5-trimethylcyclohexane-1,3-dione

2-[(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2,5,5-trimethylcyclohexane-1,3-dione (PubChem CID 134929847) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-[(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2,5,5-trimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2,5,5-trimethylcyclohexane-1,3-dione
PubChem CID134929847
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name2-[(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2,5,5-trimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C)(C2=C[C@H]3CCC[C@H]3C2)C(=O)C1
InChIInChI=1S/C17H24O2/c1-16(2)9-14(18)17(3,15(19)10-16)13-7-11-5-4-6-12(11)8-13/h7,11-12H,4-6,8-10H2,1-3H3/t11-,12+/m1/s1
InChIKeyLRYIHAQGDQKOAD-NEPJUHHUSA-N
XLogP3.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Hypoestenone
CID 10424900
(11R)-2,2,4,4-tetramethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undec-8-ene-1,3,5-trione
CID 101894895
(1R,3S,6S,7R,9Z,11R)-3,10-dimethyl-14-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-9-en-4-one
CID 155561752
2,2,4,4-Tetramethyl-9-(4-methylpent-3-enyl)-11-(2-methylpropyl)spiro[5.5]undec-8-ene-1,3,5-trione
CID 127029708
(1S,3aS,6S,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-3,5,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-2,4-dione
CID 14846144
Campherenone
CID 5315646
(1S,5R,7R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 102465569
(1S,5R,7R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 171354269
(1S,5R,7R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 171355010
Elisabethin C
CID 404630
(3aS,6S,9E,12aR)-3a,6,10-trimethyl-1-propan-2-ylidene-3,5,6,7,8,11,12,12a-octahydrocyclopenta[11]annulene-2,4-dione
CID 23426995
(3S,6S,7R,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione
CID 35755468

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2,5,5-trimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2,5,5-trimethylcyclohexane-1,3-dione (CID 134929847) is 2-[(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2,5,5-trimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2,5,5-trimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2,5,5-trimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(C)(C2=C[C@H]3CCC[C@H]3C2)C(=O)C1.
What is the InChIKey of 2-[(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2,5,5-trimethylcyclohexane-1,3-dione?
The InChIKey is LRYIHAQGDQKOAD-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H24O2/c1-16(2)9-14(18)17(3,15(19)10-16)13-7-11-5-4-6-12(11)8-13/h7,11-12H,4-6,8-10H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of 2-[(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2,5,5-trimethylcyclohexane-1,3-dione?
2-[(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2,5,5-trimethylcyclohexane-1,3-dione has a molecular weight of 260.38 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2,5,5-trimethylcyclohexane-1,3-dione is sourced from PubChem (CID 134929847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).