(5aS,9aS)-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,4-dione

C15H20O3 — CID 139591300

IUPAC(5aS,9aS)-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,4-dione
SMILESCC1(C)CCC[C@]2(C)C3=C(C(=O)C[C@@H]12)C(=O)OC3
InChIInChI=1S/C15H20O3/c1-14(2)5-4-6-15(3)9-8-18-13(17)12(9)10(16)7-11(14)15/h11H,4-8H2,1-3H3/t11-,15+/m0/s1
InChIKeyKROHDAYOZQUCQB-XHDPSFHLSA-N
MW248.32 g/mol
LogP2.65
Rot. Bonds

About (5aS,9aS)-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,4-dione

(5aS,9aS)-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,4-dione (PubChem CID 139591300) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (5aS,9aS)-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,4-dione.

Molecular Properties

Compound Name(5aS,9aS)-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,4-dione
PubChem CID139591300
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(5aS,9aS)-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,4-dione
SMILESCC1(C)CCC[C@]2(C)C3=C(C(=O)C[C@@H]12)C(=O)OC3
InChIInChI=1S/C15H20O3/c1-14(2)5-4-6-15(3)9-8-18-13(17)12(9)10(16)7-11(14)15/h11H,4-8H2,1-3H3/t11-,15+/m0/s1
InChIKeyKROHDAYOZQUCQB-XHDPSFHLSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
CID 22967439
(4aS,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
CID 11110018
(4aR,8aS)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 101029127
(3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[2,1-e][2]benzofuran-10-yl) acetate
CID 74432106
(4aS)-8-bromo-7-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 134962714
methyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate
CID 585506
(4aS)-6-hydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 134169933
1-hydroxy-6,6,9a-trimethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-3-one
CID 22967436
[(3bR,4R,9aS)-3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate
CID 11417034
(5aS,9aS)-3,6,6,9a-tetramethyl-3,5,5a,7,8,9-hexahydronaphtho[2,1-e][1]benzofuran-2,4-dione
CID 134956147
(8aS)-5,5,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-one
CID 10703503
(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 11041651

Frequently Asked Questions

What is the IUPAC name of (5aS,9aS)-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,4-dione?
The IUPAC name of (5aS,9aS)-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,4-dione (CID 139591300) is (5aS,9aS)-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,4-dione.
What is the SMILES notation for (5aS,9aS)-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,4-dione?
The canonical SMILES for (5aS,9aS)-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,4-dione is CC1(C)CCC[C@]2(C)C3=C(C(=O)C[C@@H]12)C(=O)OC3.
What is the InChIKey of (5aS,9aS)-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,4-dione?
The InChIKey is KROHDAYOZQUCQB-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H20O3/c1-14(2)5-4-6-15(3)9-8-18-13(17)12(9)10(16)7-11(14)15/h11H,4-8H2,1-3H3/t11-,15+/m0/s1.
What are the key properties of (5aS,9aS)-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,4-dione?
(5aS,9aS)-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,4-dione has a molecular weight of 248.32 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,4-dione is sourced from PubChem (CID 139591300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).