(4R,6R,6aS,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-4,5,6,6a,7,8,9,9a-octahydro-3H-phenalene-1,2-dione

C20H28O2 — CID 85470647

IUPAC(4R,6R,6aS,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-4,5,6,6a,7,8,9,9a-octahydro-3H-phenalene-1,2-dione
SMILESCC(C)=C[C@H]1C[C@@H](C)[C@@H]2CC[C@@H](C)C3C(=O)C(=O)C(C)C1=C32
InChIInChI=1S/C20H28O2/c1-10(2)8-14-9-12(4)15-7-6-11(3)16-18(15)17(14)13(5)19(21)20(16)22/h8,11-16H,6-7,9H2,1-5H3/t11-,12-,13?,14+,15+,16?/m1/s1
InChIKeyKBTILJAVZDMFMY-IEGVYBCMSA-N
MW300.44 g/mol
LogP4.36
Rot. Bonds1

About (4R,6R,6aS,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-4,5,6,6a,7,8,9,9a-octahydro-3H-phenalene-1,2-dione

(4R,6R,6aS,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-4,5,6,6a,7,8,9,9a-octahydro-3H-phenalene-1,2-dione (PubChem CID 85470647) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (4R,6R,6aS,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-4,5,6,6a,7,8,9,9a-octahydro-3H-phenalene-1,2-dione.

Molecular Properties

Compound Name(4R,6R,6aS,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-4,5,6,6a,7,8,9,9a-octahydro-3H-phenalene-1,2-dione
PubChem CID85470647
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(4R,6R,6aS,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-4,5,6,6a,7,8,9,9a-octahydro-3H-phenalene-1,2-dione
SMILESCC(C)=C[C@H]1C[C@@H](C)[C@@H]2CC[C@@H](C)C3C(=O)C(=O)C(C)C1=C32
InChIInChI=1S/C20H28O2/c1-10(2)8-14-9-12(4)15-7-6-11(3)16-18(15)17(14)13(5)19(21)20(16)22/h8,11-16H,6-7,9H2,1-5H3/t11-,12-,13?,14+,15+,16?/m1/s1
InChIKeyKBTILJAVZDMFMY-IEGVYBCMSA-N
XLogP4.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R,6R,6aS,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-4,5,6,6a,7,8,9,9a-octahydro-3H-phenalene-1,2-dione with MolForge

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Related Compounds

(4R,6S,6aR,9S)-6,9-dimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalene-1,2-dione
CID 102182503
3-(2-methylprop-1-enyl)pyrrolidin-2-one
CID 70521733
(1R,3S,5S)-3-(2-methylprop-1-enyl)bicyclo[3.1.0]hexan-2-one
CID 124820528
(3aR,4R,7S)-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
CID 58067883
methyl (4R,6aS,7S,9S)-3-methoxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalene-1-carboxylate
CID 162934582
[3,6,9-trimethyl-4-(2-methylprop-1-enyl)-2-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl] acetate
CID 72787586
(3aR,4R,7S)-3-hydroxy-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
CID 58067902
1,12-dihydroxy-5,9,12-trimethyl-11-(2-methylprop-1-enyl)-2-oxatricyclo[6.4.1.04,13]tridec-4(13)-en-3-one
CID 73194158
(4S,7R,7aR)-3,7-dimethyl-4-(2-methylprop-1-enyl)-3a,4,5,6,7,7a-hexahydro-1H-indene
CID 58067904
[(4R,6S,6aR,9S)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-phenylmethoxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl] methanesulfonate
CID 10983529
3-[(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazol-9-yl]propanoic acid
CID 56597623
(3aS,4R,6aR)-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 14045037

Frequently Asked Questions

What is the IUPAC name of (4R,6R,6aS,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-4,5,6,6a,7,8,9,9a-octahydro-3H-phenalene-1,2-dione?
The IUPAC name of (4R,6R,6aS,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-4,5,6,6a,7,8,9,9a-octahydro-3H-phenalene-1,2-dione (CID 85470647) is (4R,6R,6aS,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-4,5,6,6a,7,8,9,9a-octahydro-3H-phenalene-1,2-dione.
What is the SMILES notation for (4R,6R,6aS,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-4,5,6,6a,7,8,9,9a-octahydro-3H-phenalene-1,2-dione?
The canonical SMILES for (4R,6R,6aS,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-4,5,6,6a,7,8,9,9a-octahydro-3H-phenalene-1,2-dione is CC(C)=C[C@H]1C[C@@H](C)[C@@H]2CC[C@@H](C)C3C(=O)C(=O)C(C)C1=C32.
What is the InChIKey of (4R,6R,6aS,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-4,5,6,6a,7,8,9,9a-octahydro-3H-phenalene-1,2-dione?
The InChIKey is KBTILJAVZDMFMY-IEGVYBCMSA-N. The full InChI is InChI=1S/C20H28O2/c1-10(2)8-14-9-12(4)15-7-6-11(3)16-18(15)17(14)13(5)19(21)20(16)22/h8,11-16H,6-7,9H2,1-5H3/t11-,12-,13?,14+,15+,16?/m1/s1.
What are the key properties of (4R,6R,6aS,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-4,5,6,6a,7,8,9,9a-octahydro-3H-phenalene-1,2-dione?
(4R,6R,6aS,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-4,5,6,6a,7,8,9,9a-octahydro-3H-phenalene-1,2-dione has a molecular weight of 300.44 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R,6aS,9R)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-4,5,6,6a,7,8,9,9a-octahydro-3H-phenalene-1,2-dione is sourced from PubChem (CID 85470647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).