4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one

C15H22O3 — CID 22967439

IUPAC4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
SMILESCC1(C)CCCC2(C)C3=C(C(=O)OC3)C(O)CC12
InChIInChI=1S/C15H22O3/c1-14(2)5-4-6-15(3)9-8-18-13(17)12(9)10(16)7-11(14)15/h10-11,16H,4-8H2,1-3H3
InChIKeyULPPCJWDQBDGHD-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.44
Rot. Bonds

About 4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one

4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one (PubChem CID 22967439) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one.

Molecular Properties

Compound Name4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
PubChem CID22967439
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
SMILESCC1(C)CCCC2(C)C3=C(C(=O)OC3)C(O)CC12
InChIInChI=1S/C15H22O3/c1-14(2)5-4-6-15(3)9-8-18-13(17)12(9)10(16)7-11(14)15/h10-11,16H,4-8H2,1-3H3
InChIKeyULPPCJWDQBDGHD-UHFFFAOYSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5aS,9aS)-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,4-dione
CID 139591300
(4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
CID 2751795
3-ethoxy-4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one
CID 85401948
[(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
[(2S)-2-[(4bS,8aS,10R)-3-acetyloxy-10-hydroxy-4b,8,8-trimethyl-1,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl] acetate
CID 162999299
2-(1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)propyl acetate
CID 162931884
[(1R,4R,5aS,9aS)-1-acetyloxy-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-4-yl] acetate
CID 11783070
(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
2-trimethylsilylethyl 3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 552875
(4aR,7S,10aR,11bR)-7-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
CID 177499874
3-[2-(3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethylidene]oxolan-2-one
CID 75022103
1-hydroxy-6,6,9a-trimethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-3-one
CID 22967436

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one?
The IUPAC name of 4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one (CID 22967439) is 4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one.
What is the SMILES notation for 4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one?
The canonical SMILES for 4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one is CC1(C)CCCC2(C)C3=C(C(=O)OC3)C(O)CC12.
What is the InChIKey of 4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one?
The InChIKey is ULPPCJWDQBDGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-14(2)5-4-6-15(3)9-8-18-13(17)12(9)10(16)7-11(14)15/h10-11,16H,4-8H2,1-3H3.
What are the key properties of 4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one?
4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one has a molecular weight of 250.34 g/mol, XLogP of 2.44, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one is sourced from PubChem (CID 22967439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).